GENERAL INFO

Title: 000136542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -558.674240537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4491 -1.7253 1.6142 2.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8459 -57.8037 -70.4272 6.5295 5.7334 2.0923

JOB |

Energies

Energy Value Units
SCF Done: -558.674238005 Eh
Zero-point correction 0.129985 Eh
Thermal correction to Energy 0.139421 Eh
Thermal correction to Enthalpy 0.140365 Eh
Thermal correction to Gibbs Free Energy 0.093562 Eh
Sum of electronic and zero-point Energies -558.544253 Eh
Sum of electronic and thermal Energies -558.534817 Eh
Sum of electronic and thermal Enthalpies -558.533873 Eh
Sum of electronic and thermal Free Energies -558.580676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4441 1.6624 -1.6831 2.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1034 -57.5238 -70.4336 -6.7960 -5.4720 1.5407

Report data Creative Commons License
This HTML file Creative Commons License