GENERAL INFO

Title: 000190332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.845724172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 0.1062 0.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
60.3743 -53.2682 -78.4782 0.1595 0.0064 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -573.845724214 Eh
Zero-point correction 0.235958 Eh
Thermal correction to Energy 0.246978 Eh
Thermal correction to Enthalpy 0.247922 Eh
Thermal correction to Gibbs Free Energy 0.198377 Eh
Sum of electronic and zero-point Energies -573.609767 Eh
Sum of electronic and thermal Energies -573.598746 Eh
Sum of electronic and thermal Enthalpies -573.597802 Eh
Sum of electronic and thermal Free Energies -573.647347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.1217 0.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
60.3742 -53.2681 -78.4779 0.1937 0.0064 -0.0004

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