GENERAL INFO

Title: 000067658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 1 O 3
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: -594.594656543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6030 0.8748 -0.0155 1.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2583 -61.0166 -63.7121 13.1886 -0.0634 -0.3606

JOB |

Energies

Energy Value Units
SCF Done: -594.594662844 Eh
Zero-point correction 0.108116 Eh
Thermal correction to Energy 0.117023 Eh
Thermal correction to Enthalpy 0.117967 Eh
Thermal correction to Gibbs Free Energy 0.074001 Eh
Sum of electronic and zero-point Energies -594.486547 Eh
Sum of electronic and thermal Energies -594.477640 Eh
Sum of electronic and thermal Enthalpies -594.476696 Eh
Sum of electronic and thermal Free Energies -594.520662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5893 -0.8841 0.0028 1.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7151 -60.6592 -63.7137 -13.1316 0.0136 -0.0001

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