GENERAL INFO

Title: 000135151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 F 2 N 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: -506.324908071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2782 0.3214 0.1047 3.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9217 -55.8124 -52.3432 7.6771 -3.4923 2.6395

JOB |

Energies

Energy Value Units
SCF Done: -506.324898552 Eh
Zero-point correction 0.176154 Eh
Thermal correction to Energy 0.187416 Eh
Thermal correction to Enthalpy 0.188361 Eh
Thermal correction to Gibbs Free Energy 0.138663 Eh
Sum of electronic and zero-point Energies -506.148744 Eh
Sum of electronic and thermal Energies -506.137482 Eh
Sum of electronic and thermal Enthalpies -506.136538 Eh
Sum of electronic and thermal Free Energies -506.186235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2738 0.3692 -0.0820 3.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7078 -55.9110 -52.4873 -7.5737 -3.4827 -2.7774

Report data Creative Commons License
This HTML file Creative Commons License