GENERAL INFO

Title: 000032528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -577.937918592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0480 -0.5544 -2.2400 4.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9232 -84.6161 -86.1463 0.0900 -8.3491 -1.0984

JOB |

Energies

Energy Value Units
SCF Done: -577.937929360 Eh
Zero-point correction 0.297835 Eh
Thermal correction to Energy 0.312519 Eh
Thermal correction to Enthalpy 0.313463 Eh
Thermal correction to Gibbs Free Energy 0.257136 Eh
Sum of electronic and zero-point Energies -577.640095 Eh
Sum of electronic and thermal Energies -577.625410 Eh
Sum of electronic and thermal Enthalpies -577.624466 Eh
Sum of electronic and thermal Free Energies -577.680794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0537 0.6538 2.2023 4.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0836 -84.6884 -86.0459 0.7290 8.4536 -1.3424

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