GENERAL INFO

Title: 000268661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2
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: -458.975800515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4467 2.9854 1.4261 6.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4539 -74.1997 -66.1043 0.8417 -2.8011 3.6144

JOB |

Energies

Energy Value Units
SCF Done: -458.975793291 Eh
Zero-point correction 0.187128 Eh
Thermal correction to Energy 0.199867 Eh
Thermal correction to Enthalpy 0.200812 Eh
Thermal correction to Gibbs Free Energy 0.148069 Eh
Sum of electronic and zero-point Energies -458.788665 Eh
Sum of electronic and thermal Energies -458.775926 Eh
Sum of electronic and thermal Enthalpies -458.774982 Eh
Sum of electronic and thermal Free Energies -458.827724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4624 -2.9474 -1.4455 6.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2938 -74.3614 -66.3124 0.0975 3.0552 3.8649

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