GENERAL INFO

Title: /GeomOpt_PBEPBE M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322031
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C11H14O
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -499.575816705 Eh

Energy Value Units
HF -499.5758167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3219 -1.5007 1.3775 2.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4846 -64.4709 -69.2587 -2.7077 -1.2899 -1.6517

JOB |

Energies

Energy Value Units
SCF Done: -502.209348554 Eh

Energy Value Units
HF -502.2093486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 -1.5836 0.9916 1.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6253 -64.7978 -69.3534 -2.2730 -0.8883 -1.3271

JOB |

Energies

Energy Value Units
SCF Done: -502.209348554 Eh

Energy Value Units
HF -502.2093486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 -1.5837 0.9916 1.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6253 -64.7979 -69.3534 -2.2729 -0.8883 -1.3271

JOB |

Energies

Energy Value Units
SCF Done: -502.211023112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3689 -1.6225 1.0220 1.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5382 -64.9148 -69.4177 -2.5864 -1.0702 -1.4337

JOB |

Energies

Energy Value Units
SCF Done: -502.211023112 Eh
Zero-point correction 0.215435 Eh
Thermal correction to Energy 0.227812 Eh
Thermal correction to Enthalpy 0.228756 Eh
Thermal correction to Gibbs Free Energy 0.176640 Eh
Sum of electronic and zero-point Energies -501.995588 Eh
Sum of electronic and thermal Energies -501.983211 Eh
Sum of electronic and thermal Enthalpies -501.982267 Eh
Sum of electronic and thermal Free Energies -502.034383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3689 -1.6225 1.0220 1.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5382 -64.9149 -69.4177 -2.5864 -1.0702 -1.4337

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