GENERAL INFO

Title: 000101643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 F 1 O 3 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1138.56916162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1107 -2.1948 -4.3330 4.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3367 -118.7668 -121.1044 -1.9325 1.0986 -5.8754

JOB |

Energies

Energy Value Units
SCF Done: -1138.56912892 Eh
Zero-point correction 0.366659 Eh
Thermal correction to Energy 0.389657 Eh
Thermal correction to Enthalpy 0.390601 Eh
Thermal correction to Gibbs Free Energy 0.312548 Eh
Sum of electronic and zero-point Energies -1138.202470 Eh
Sum of electronic and thermal Energies -1138.179472 Eh
Sum of electronic and thermal Enthalpies -1138.178528 Eh
Sum of electronic and thermal Free Energies -1138.256581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 1.9272 -4.4596 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0687 -117.9076 -121.6060 0.5227 0.8216 5.0715

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