GENERAL INFO

Title: 000133137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68512
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -574.399844254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3268 0.1655 -4.3060 4.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2643 -79.2322 -84.3486 -0.6771 17.7657 1.6907

JOB |

Energies

Energy Value Units
SCF Done: -574.399809240 Eh
Zero-point correction 0.231748 Eh
Thermal correction to Energy 0.244755 Eh
Thermal correction to Enthalpy 0.245699 Eh
Thermal correction to Gibbs Free Energy 0.190764 Eh
Sum of electronic and zero-point Energies -574.168061 Eh
Sum of electronic and thermal Energies -574.155054 Eh
Sum of electronic and thermal Enthalpies -574.154110 Eh
Sum of electronic and thermal Free Energies -574.209046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1747 0.0499 -4.3179 4.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0109 -79.1187 -85.9745 0.1987 -17.6176 -0.0112

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