GENERAL INFO

Title: 000255658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2
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: -419.757906436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6237 -2.2910 -0.3148 3.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0101 -63.3523 -56.3178 16.3447 3.1458 1.3561

JOB |

Energies

Energy Value Units
SCF Done: -419.757939729 Eh
Zero-point correction 0.163087 Eh
Thermal correction to Energy 0.173002 Eh
Thermal correction to Enthalpy 0.173946 Eh
Thermal correction to Gibbs Free Energy 0.126438 Eh
Sum of electronic and zero-point Energies -419.594853 Eh
Sum of electronic and thermal Energies -419.584938 Eh
Sum of electronic and thermal Enthalpies -419.583994 Eh
Sum of electronic and thermal Free Energies -419.631502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3454 2.5726 0.3407 3.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6772 -66.4472 -57.0455 15.5972 -0.4128 -4.1771

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