GENERAL INFO

Title: 000124237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -467.082286121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1807 3.5230 -1.2701 3.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6994 -46.9880 -46.5991 -3.7055 3.4522 0.7377

JOB |

Energies

Energy Value Units
SCF Done: -467.082294654 Eh
Zero-point correction 0.147390 Eh
Thermal correction to Energy 0.157531 Eh
Thermal correction to Enthalpy 0.158475 Eh
Thermal correction to Gibbs Free Energy 0.112228 Eh
Sum of electronic and zero-point Energies -466.934904 Eh
Sum of electronic and thermal Energies -466.924764 Eh
Sum of electronic and thermal Enthalpies -466.923820 Eh
Sum of electronic and thermal Free Energies -466.970067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 -3.4791 -1.3789 3.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5043 -47.1013 -46.8177 -3.5400 -3.7479 -0.8731

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