GENERAL INFO

Title: 000006795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3355
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -572.628931626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.8885 0.0010 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1064 -37.8367 -77.5132 -0.0013 -0.5820 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -572.628928308 Eh
Zero-point correction 0.216947 Eh
Thermal correction to Energy 0.227024 Eh
Thermal correction to Enthalpy 0.227968 Eh
Thermal correction to Gibbs Free Energy 0.181374 Eh
Sum of electronic and zero-point Energies -572.411981 Eh
Sum of electronic and thermal Energies -572.401904 Eh
Sum of electronic and thermal Enthalpies -572.400960 Eh
Sum of electronic and thermal Free Energies -572.447554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4264 -0.0001 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1023 -37.9962 -77.5174 -0.0002 -0.1436 -0.0002

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