GENERAL INFO

Title: 000238333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2
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: -577.954997862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4899 1.8393 0.0833 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7148 -86.4024 -88.1921 4.7865 -1.6558 -1.1826

JOB |

Energies

Energy Value Units
SCF Done: -577.954987745 Eh
Zero-point correction 0.297511 Eh
Thermal correction to Energy 0.312953 Eh
Thermal correction to Enthalpy 0.313897 Eh
Thermal correction to Gibbs Free Energy 0.251904 Eh
Sum of electronic and zero-point Energies -577.657477 Eh
Sum of electronic and thermal Energies -577.642035 Eh
Sum of electronic and thermal Enthalpies -577.641090 Eh
Sum of electronic and thermal Free Energies -577.703084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5862 1.8125 0.0422 1.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4299 -85.8727 -88.2486 5.8065 -1.2519 -1.1563

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