GENERAL INFO

Title: 000098070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62171
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: -596.730217874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4493 0.8649 -0.0404 0.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0391 -63.8823 -71.6778 -7.6514 0.3583 -0.2479

JOB |

Energies

Energy Value Units
SCF Done: -596.730216019 Eh
Zero-point correction 0.136946 Eh
Thermal correction to Energy 0.147436 Eh
Thermal correction to Enthalpy 0.148381 Eh
Thermal correction to Gibbs Free Energy 0.099615 Eh
Sum of electronic and zero-point Energies -596.593270 Eh
Sum of electronic and thermal Energies -596.582780 Eh
Sum of electronic and thermal Enthalpies -596.581835 Eh
Sum of electronic and thermal Free Energies -596.630601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 -0.8687 0.0010 0.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8991 -63.9988 -71.6846 -7.6948 0.0052 0.0150

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