GENERAL INFO

Title: 000067731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 12 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: -1500.51508428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2420 0.3330 0.0629 0.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1382 -108.3860 -107.9470 1.1111 -0.8009 -1.4154

JOB |

Energies

Energy Value Units
SCF Done: -1500.51506255 Eh
Zero-point correction 0.066891 Eh
Thermal correction to Energy 0.085448 Eh
Thermal correction to Enthalpy 0.086392 Eh
Thermal correction to Gibbs Free Energy 0.019056 Eh
Sum of electronic and zero-point Energies -1500.448172 Eh
Sum of electronic and thermal Energies -1500.429615 Eh
Sum of electronic and thermal Enthalpies -1500.428671 Eh
Sum of electronic and thermal Free Energies -1500.496006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2335 -0.3446 0.0026 0.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1522 -108.9595 -107.3851 0.8539 1.0567 1.2246

Report data Creative Commons License
This HTML file Creative Commons License