GENERAL INFO

Title: 000123184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91521
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: -459.013854441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9701 -0.0003 -1.0305 3.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3669 -55.7719 -71.6371 -0.0002 0.9502 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -459.013854009 Eh
Zero-point correction 0.192161 Eh
Thermal correction to Energy 0.202543 Eh
Thermal correction to Enthalpy 0.203487 Eh
Thermal correction to Gibbs Free Energy 0.156575 Eh
Sum of electronic and zero-point Energies -458.821693 Eh
Sum of electronic and thermal Energies -458.811311 Eh
Sum of electronic and thermal Enthalpies -458.810367 Eh
Sum of electronic and thermal Free Energies -458.857279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9835 0.0000 0.9912 3.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9573 -55.7719 -71.6912 0.0000 -0.6391 0.0000

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