GENERAL INFO

Title: 000259807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2
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: -457.844057007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4378 -2.6391 -0.0023 3.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0779 -60.4819 -68.7142 -4.9540 -0.0057 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -457.844057013 Eh
Zero-point correction 0.169665 Eh
Thermal correction to Energy 0.179313 Eh
Thermal correction to Enthalpy 0.180257 Eh
Thermal correction to Gibbs Free Energy 0.134935 Eh
Sum of electronic and zero-point Energies -457.674392 Eh
Sum of electronic and thermal Energies -457.664744 Eh
Sum of electronic and thermal Enthalpies -457.663800 Eh
Sum of electronic and thermal Free Energies -457.709122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4375 -2.6394 0.0023 3.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1447 -60.6812 -68.7142 5.0819 -0.0047 0.0034

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