GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP PMe3_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312005
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C3H9P
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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -123.717433790 Eh

Energy Value Units
HF -123.7174338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.6141 2.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8285 -30.8285 -37.0429 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -124.738392845 Eh

Energy Value Units
HF -124.7383928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.5761 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1601 -30.1601 -36.3368 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -126.153868787 Eh

Energy Value Units
HF -126.1538688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.3314 1.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4051 -32.4051 -36.4830 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -126.153868787 Eh
Zero-point correction 0.112779 Eh
Thermal correction to Energy 0.119646 Eh
Thermal correction to Enthalpy 0.120590 Eh
Thermal correction to Gibbs Free Energy 0.084124 Eh
Sum of electronic and zero-point Energies -126.041089 Eh
Sum of electronic and thermal Energies -126.034223 Eh
Sum of electronic and thermal Enthalpies -126.033279 Eh
Sum of electronic and thermal Free Energies -126.069745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.3314 1.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4051 -32.4051 -36.4830 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -126.167316274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.3561 1.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2474 -32.2474 -36.4303 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -126.153868742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.3312 1.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4064 -32.4064 -36.4831 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -126.153868742 Eh
Zero-point correction 0.112781 Eh
Thermal correction to Energy 0.119647 Eh
Thermal correction to Enthalpy 0.120591 Eh
Thermal correction to Gibbs Free Energy 0.084125 Eh
Sum of electronic and zero-point Energies -126.041088 Eh
Sum of electronic and thermal Energies -126.034222 Eh
Sum of electronic and thermal Enthalpies -126.033278 Eh
Sum of electronic and thermal Free Energies -126.069744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.3312 1.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4064 -32.4064 -36.4831 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -126.284131929 Eh

Energy Value Units
HF -126.2841319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.1611 1.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4426 -33.4426 -37.6984 -0.0000 0.0000 -0.0000

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