GENERAL INFO

Title: 000009828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8056
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: -483.528050001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2415 -2.6169 -0.0047 2.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7632 -51.6461 -59.1391 8.6028 0.0054 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -483.528061162 Eh
Zero-point correction 0.126909 Eh
Thermal correction to Energy 0.135748 Eh
Thermal correction to Enthalpy 0.136692 Eh
Thermal correction to Gibbs Free Energy 0.092746 Eh
Sum of electronic and zero-point Energies -483.401152 Eh
Sum of electronic and thermal Energies -483.392313 Eh
Sum of electronic and thermal Enthalpies -483.391369 Eh
Sum of electronic and thermal Free Energies -483.435315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1761 2.6220 -0.0045 2.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3194 -52.2264 -59.1391 8.9722 -0.0087 0.0079

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