GENERAL INFO

Title: 000015807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -457.860310122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4796 3.4239 0.4533 3.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8788 -61.0143 -69.0183 4.4170 -0.6409 0.0696

JOB |

Energies

Energy Value Units
SCF Done: -457.860303398 Eh
Zero-point correction 0.171511 Eh
Thermal correction to Energy 0.180760 Eh
Thermal correction to Enthalpy 0.181704 Eh
Thermal correction to Gibbs Free Energy 0.136275 Eh
Sum of electronic and zero-point Energies -457.688792 Eh
Sum of electronic and thermal Energies -457.679543 Eh
Sum of electronic and thermal Enthalpies -457.678599 Eh
Sum of electronic and thermal Free Energies -457.724028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5704 3.4041 -0.2570 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0714 -61.5747 -68.6936 3.5467 -1.6394 -1.5387

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