GENERAL INFO

Title: 000083475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55358
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: -576.765525391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2865 2.2757 -1.4415 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8589 -85.0084 -86.1964 -8.5821 4.6177 -0.6542

JOB |

Energies

Energy Value Units
SCF Done: -576.765526567 Eh
Zero-point correction 0.278720 Eh
Thermal correction to Energy 0.291764 Eh
Thermal correction to Enthalpy 0.292708 Eh
Thermal correction to Gibbs Free Energy 0.236972 Eh
Sum of electronic and zero-point Energies -576.486807 Eh
Sum of electronic and thermal Energies -576.473763 Eh
Sum of electronic and thermal Enthalpies -576.472819 Eh
Sum of electronic and thermal Free Energies -576.528554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3113 2.2656 -1.4177 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8913 -84.8113 -86.2780 -9.0102 4.7984 -0.6285

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