GENERAL INFO

Title: 000136239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 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: -484.709361757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1151 1.0205 0.0000 3.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3681 -49.9508 -61.0180 -5.7470 0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -484.709362185 Eh
Zero-point correction 0.149140 Eh
Thermal correction to Energy 0.158780 Eh
Thermal correction to Enthalpy 0.159724 Eh
Thermal correction to Gibbs Free Energy 0.114506 Eh
Sum of electronic and zero-point Energies -484.560222 Eh
Sum of electronic and thermal Energies -484.550582 Eh
Sum of electronic and thermal Enthalpies -484.549638 Eh
Sum of electronic and thermal Free Energies -484.594856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1199 -1.0057 0.0000 3.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5528 -50.0068 -61.0180 -5.7558 -0.0011 0.0003

Report data Creative Commons License
This HTML file Creative Commons License