GENERAL INFO

Title: 000273532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2
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: -573.194705943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7310 3.6905 -1.8118 5.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9445 -72.0241 -86.1868 5.4737 -17.6887 6.1540

JOB |

Energies

Energy Value Units
SCF Done: -573.194699629 Eh
Zero-point correction 0.209846 Eh
Thermal correction to Energy 0.222296 Eh
Thermal correction to Enthalpy 0.223240 Eh
Thermal correction to Gibbs Free Energy 0.169397 Eh
Sum of electronic and zero-point Energies -572.984854 Eh
Sum of electronic and thermal Energies -572.972404 Eh
Sum of electronic and thermal Enthalpies -572.971459 Eh
Sum of electronic and thermal Free Energies -573.025302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8167 3.6402 1.7329 5.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9603 -72.3649 -86.7641 -5.1091 -18.1240 -6.5222

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