GENERAL INFO

Title: 000020445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -573.212046370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4730 -75.8407 -86.2772 -3.6347 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -573.212060987 Eh
Zero-point correction 0.208005 Eh
Thermal correction to Energy 0.218940 Eh
Thermal correction to Enthalpy 0.219884 Eh
Thermal correction to Gibbs Free Energy 0.170562 Eh
Sum of electronic and zero-point Energies -573.004056 Eh
Sum of electronic and thermal Energies -572.993121 Eh
Sum of electronic and thermal Enthalpies -572.992177 Eh
Sum of electronic and thermal Free Energies -573.041499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8547 -75.4587 -86.2769 4.3058 0.0006 0.0000

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