GENERAL INFO

Title: 000066026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39720
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: -459.008038574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2352 -2.1396 -0.1551 3.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2990 -58.9014 -71.0378 2.9684 0.7589 0.6063

JOB |

Energies

Energy Value Units
SCF Done: -459.008021627 Eh
Zero-point correction 0.190440 Eh
Thermal correction to Energy 0.201414 Eh
Thermal correction to Enthalpy 0.202358 Eh
Thermal correction to Gibbs Free Energy 0.153600 Eh
Sum of electronic and zero-point Energies -458.817581 Eh
Sum of electronic and thermal Energies -458.806608 Eh
Sum of electronic and thermal Enthalpies -458.805664 Eh
Sum of electronic and thermal Free Energies -458.854422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3053 2.0698 0.0212 3.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7518 -59.1557 -71.0926 -2.5230 -0.0095 -0.0075

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