GENERAL INFO

Title: 000136293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 2 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: -544.606664498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0342 -3.2543 0.0003 3.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2521 -53.1308 -58.3675 9.0373 -0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -544.606663533 Eh
Zero-point correction 0.113527 Eh
Thermal correction to Energy 0.122399 Eh
Thermal correction to Enthalpy 0.123343 Eh
Thermal correction to Gibbs Free Energy 0.079570 Eh
Sum of electronic and zero-point Energies -544.493137 Eh
Sum of electronic and thermal Energies -544.484264 Eh
Sum of electronic and thermal Enthalpies -544.483320 Eh
Sum of electronic and thermal Free Energies -544.527094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1416 -3.1847 0.0003 3.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8482 -53.8406 -58.3675 8.9364 -0.0007 -0.0005

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