GENERAL INFO

Title: 000258589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2
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: -497.086092925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0141 1.2151 -2.0087 4.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6947 -58.5497 -75.6456 -4.6191 -13.1876 1.9567

JOB |

Energies

Energy Value Units
SCF Done: -497.086109127 Eh
Zero-point correction 0.195630 Eh
Thermal correction to Energy 0.208296 Eh
Thermal correction to Enthalpy 0.209240 Eh
Thermal correction to Gibbs Free Energy 0.156525 Eh
Sum of electronic and zero-point Energies -496.890479 Eh
Sum of electronic and thermal Energies -496.877813 Eh
Sum of electronic and thermal Enthalpies -496.876869 Eh
Sum of electronic and thermal Free Energies -496.929584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5785 1.9920 -2.2032 4.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5815 -57.3791 -76.7855 0.0870 -12.6284 4.0749

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