GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP CH2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312006
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: CH2O
Calculation type: Geometry optimization Minimum
Method(s): RHF ROLYP RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -112.352219006 Eh

Energy Value Units
HF -112.352219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5847 0.0000 1.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.4962 -11.2475 -10.4465 0.0000 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -112.963502418 Eh

Energy Value Units
HF -112.9635024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2799 -0.0000 1.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5028 -11.0844 -10.4654 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.454180262 Eh

Energy Value Units
HF -114.4541803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5869 -0.0000 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3754 -12.1888 -11.6406 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.454180262 Eh
Zero-point correction 0.026048 Eh
Thermal correction to Energy 0.028922 Eh
Thermal correction to Enthalpy 0.029867 Eh
Thermal correction to Gibbs Free Energy 0.004325 Eh
Sum of electronic and zero-point Energies -114.428132 Eh
Sum of electronic and thermal Energies -114.425258 Eh
Sum of electronic and thermal Enthalpies -114.424314 Eh
Sum of electronic and thermal Free Energies -114.449855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5869 -0.0000 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3754 -12.1888 -11.6406 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.457003432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6066 -0.0000 2.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3573 -12.1639 -11.6350 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.454180262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5869 -0.0000 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3754 -12.1888 -11.6406 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.454180262 Eh
Zero-point correction 0.026048 Eh
Thermal correction to Energy 0.028922 Eh
Thermal correction to Enthalpy 0.029867 Eh
Thermal correction to Gibbs Free Energy 0.004325 Eh
Sum of electronic and zero-point Energies -114.428132 Eh
Sum of electronic and thermal Energies -114.425258 Eh
Sum of electronic and thermal Enthalpies -114.424314 Eh
Sum of electronic and thermal Free Energies -114.449855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5869 0.0000 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3754 -12.1888 -11.6406 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.532685673 Eh

Energy Value Units
HF -114.5326857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6213 0.0000 2.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7491 -12.3617 -11.8820 -0.0000 0.0000 0.0000

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