GENERAL INFO

Title: 000086519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 7 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: -1117.93652254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6786 -2.7235 -1.1671 3.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0774 -95.2996 -92.5090 3.6876 1.4633 -0.9987

JOB |

Energies

Energy Value Units
SCF Done: -1117.93651827 Eh
Zero-point correction 0.117565 Eh
Thermal correction to Energy 0.134035 Eh
Thermal correction to Enthalpy 0.134979 Eh
Thermal correction to Gibbs Free Energy 0.070708 Eh
Sum of electronic and zero-point Energies -1117.818954 Eh
Sum of electronic and thermal Energies -1117.802483 Eh
Sum of electronic and thermal Enthalpies -1117.801539 Eh
Sum of electronic and thermal Free Energies -1117.865810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6571 -2.7497 1.1552 3.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4007 -95.2078 -92.4473 -4.2152 1.6745 0.9038

Report data Creative Commons License
This HTML file Creative Commons License