GENERAL INFO

Title: 000067977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 1 O 2
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: -596.728787728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7194 3.0923 -0.0087 4.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9699 -70.7677 -71.6950 3.0799 -0.2107 -0.0395

JOB |

Energies

Energy Value Units
SCF Done: -596.728802630 Eh
Zero-point correction 0.137010 Eh
Thermal correction to Energy 0.147510 Eh
Thermal correction to Enthalpy 0.148454 Eh
Thermal correction to Gibbs Free Energy 0.099649 Eh
Sum of electronic and zero-point Energies -596.591792 Eh
Sum of electronic and thermal Energies -596.581292 Eh
Sum of electronic and thermal Enthalpies -596.580348 Eh
Sum of electronic and thermal Free Energies -596.629154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6793 -3.1272 -0.0050 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3847 -70.7093 -71.6979 2.5235 0.0315 -0.0397

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