GENERAL INFO

Title: 000175803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -459.002492391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4962 2.5523 -1.4853 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2842 -64.4635 -67.6531 -1.8896 0.5692 -2.2472

JOB |

Energies

Energy Value Units
SCF Done: -459.002543693 Eh
Zero-point correction 0.189891 Eh
Thermal correction to Energy 0.200856 Eh
Thermal correction to Enthalpy 0.201800 Eh
Thermal correction to Gibbs Free Energy 0.152353 Eh
Sum of electronic and zero-point Energies -458.812652 Eh
Sum of electronic and thermal Energies -458.801688 Eh
Sum of electronic and thermal Enthalpies -458.800744 Eh
Sum of electronic and thermal Free Energies -458.850191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4847 -2.9586 -0.0332 3.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7353 -63.3784 -68.8172 1.3695 0.0158 0.0614

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