GENERAL INFO

Title: 000009743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 1 O 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: -406.214552736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9424 0.2966 0.0001 0.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9204 -34.9291 -48.8674 5.8621 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -406.214549256 Eh
Zero-point correction 0.093933 Eh
Thermal correction to Energy 0.100424 Eh
Thermal correction to Enthalpy 0.101368 Eh
Thermal correction to Gibbs Free Energy 0.063447 Eh
Sum of electronic and zero-point Energies -406.120616 Eh
Sum of electronic and thermal Energies -406.114125 Eh
Sum of electronic and thermal Enthalpies -406.113181 Eh
Sum of electronic and thermal Free Energies -406.151102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9503 -0.2702 0.0001 0.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5639 -35.2968 -48.8674 6.2492 0.0000 0.0003

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