GENERAL INFO

Title: 000088606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56381
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: -596.729535463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5118 -2.8850 0.0093 2.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6328 -68.1371 -71.6835 -1.9927 -0.0769 0.0224

JOB |

Energies

Energy Value Units
SCF Done: -596.729536770 Eh
Zero-point correction 0.136953 Eh
Thermal correction to Energy 0.147425 Eh
Thermal correction to Enthalpy 0.148369 Eh
Thermal correction to Gibbs Free Energy 0.099664 Eh
Sum of electronic and zero-point Energies -596.592584 Eh
Sum of electronic and thermal Energies -596.582112 Eh
Sum of electronic and thermal Enthalpies -596.581168 Eh
Sum of electronic and thermal Free Energies -596.629872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4843 2.8898 -0.0008 2.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6064 -67.9858 -71.6847 2.2047 0.0076 0.0020

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