GENERAL INFO

Title: 000009674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 7 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: -1004.74270934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5719 -1.4652 -0.0093 6.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0829 -85.8096 -78.5078 5.5452 0.0042 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -1004.74272050 Eh
Zero-point correction 0.109146 Eh
Thermal correction to Energy 0.123098 Eh
Thermal correction to Enthalpy 0.124042 Eh
Thermal correction to Gibbs Free Energy 0.066038 Eh
Sum of electronic and zero-point Energies -1004.633575 Eh
Sum of electronic and thermal Energies -1004.619623 Eh
Sum of electronic and thermal Enthalpies -1004.618679 Eh
Sum of electronic and thermal Free Energies -1004.676683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4773 -1.8387 -0.0074 6.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1155 -85.1446 -78.5078 6.6339 0.0066 0.0116

Report data Creative Commons License
This HTML file Creative Commons License