GENERAL INFO

Title: 000260796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2
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: -382.893286290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8147 -2.1426 1.3757 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7806 -52.5189 -55.1613 -0.3579 2.4011 -2.8763

JOB |

Energies

Energy Value Units
SCF Done: -382.893237325 Eh
Zero-point correction 0.179984 Eh
Thermal correction to Energy 0.189468 Eh
Thermal correction to Enthalpy 0.190413 Eh
Thermal correction to Gibbs Free Energy 0.144631 Eh
Sum of electronic and zero-point Energies -382.713253 Eh
Sum of electronic and thermal Energies -382.703769 Eh
Sum of electronic and thermal Enthalpies -382.702825 Eh
Sum of electronic and thermal Free Energies -382.748607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8621 -2.4798 -0.5046 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1135 -51.0397 -56.7303 -2.3065 1.4534 1.2238

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