GENERAL INFO

Title: 000195098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 F 12 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: -1574.02612134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2884 -0.0045 0.2750 1.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1560 -123.9390 -112.0097 -0.0373 4.1182 -0.3180

JOB |

Energies

Energy Value Units
SCF Done: -1574.02611729 Eh
Zero-point correction 0.102601 Eh
Thermal correction to Energy 0.122307 Eh
Thermal correction to Enthalpy 0.123251 Eh
Thermal correction to Gibbs Free Energy 0.053178 Eh
Sum of electronic and zero-point Energies -1573.923516 Eh
Sum of electronic and thermal Energies -1573.903810 Eh
Sum of electronic and thermal Enthalpies -1573.902866 Eh
Sum of electronic and thermal Free Energies -1573.972939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2891 0.0027 -0.2723 1.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1591 -123.9480 -112.0082 -0.0204 4.1729 -0.0030

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