GENERAL INFO

Title: 000159002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -576.768463426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7878 -0.0162 0.7510 2.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7047 -77.4622 -90.6789 0.0911 -4.5091 0.2918

JOB |

Energies

Energy Value Units
SCF Done: -576.768462951 Eh
Zero-point correction 0.278969 Eh
Thermal correction to Energy 0.292038 Eh
Thermal correction to Enthalpy 0.292982 Eh
Thermal correction to Gibbs Free Energy 0.240286 Eh
Sum of electronic and zero-point Energies -576.489494 Eh
Sum of electronic and thermal Energies -576.476425 Eh
Sum of electronic and thermal Enthalpies -576.475481 Eh
Sum of electronic and thermal Free Energies -576.528177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7961 -0.0005 -0.7202 2.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4043 -77.4557 -90.7503 0.0016 4.3380 0.0045

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