GENERAL INFO

Title: 000215850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127160
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: -459.028343922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0593 0.7799 0.0194 3.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4266 -54.8402 -71.2363 0.3454 -0.1760 -0.5887

JOB |

Energies

Energy Value Units
SCF Done: -459.028346152 Eh
Zero-point correction 0.194562 Eh
Thermal correction to Energy 0.204195 Eh
Thermal correction to Enthalpy 0.205139 Eh
Thermal correction to Gibbs Free Energy 0.160127 Eh
Sum of electronic and zero-point Energies -458.833784 Eh
Sum of electronic and thermal Energies -458.824151 Eh
Sum of electronic and thermal Enthalpies -458.823207 Eh
Sum of electronic and thermal Free Energies -458.868219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0518 -0.8085 0.0245 3.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0696 -54.8161 -71.2409 0.4260 0.1900 0.5106

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