GENERAL INFO

Title: 000009967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -483.527094096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 -4.5608 0.0041 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7075 -57.5580 -59.1287 -2.4696 0.0114 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -483.527094570 Eh
Zero-point correction 0.126839 Eh
Thermal correction to Energy 0.135676 Eh
Thermal correction to Enthalpy 0.136620 Eh
Thermal correction to Gibbs Free Energy 0.092634 Eh
Sum of electronic and zero-point Energies -483.400256 Eh
Sum of electronic and thermal Energies -483.391418 Eh
Sum of electronic and thermal Enthalpies -483.390474 Eh
Sum of electronic and thermal Free Energies -483.434460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2749 4.5534 -0.0029 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5261 -57.6616 -59.1287 2.3418 -0.0096 0.0131

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