GENERAL INFO

Title: 000070353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.568145801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7074 1.9795 0.1791 3.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9383 -77.2816 -88.3091 0.2504 1.0828 1.5237

JOB |

Energies

Energy Value Units
SCF Done: -575.568079464 Eh
Zero-point correction 0.255756 Eh
Thermal correction to Energy 0.268353 Eh
Thermal correction to Enthalpy 0.269297 Eh
Thermal correction to Gibbs Free Energy 0.215627 Eh
Sum of electronic and zero-point Energies -575.312324 Eh
Sum of electronic and thermal Energies -575.299726 Eh
Sum of electronic and thermal Enthalpies -575.298782 Eh
Sum of electronic and thermal Free Energies -575.352453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7651 -1.9024 -0.1297 3.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6582 -77.2458 -88.3752 0.0070 -1.5275 0.9140

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