GENERAL INFO

Title: 000207294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123650
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: -382.928474424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5752 2.9870 -0.3300 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5256 -55.9815 -56.8019 1.3555 -2.5358 0.6972

JOB |

Energies

Energy Value Units
SCF Done: -382.928489785 Eh
Zero-point correction 0.180334 Eh
Thermal correction to Energy 0.190167 Eh
Thermal correction to Enthalpy 0.191112 Eh
Thermal correction to Gibbs Free Energy 0.144489 Eh
Sum of electronic and zero-point Energies -382.748156 Eh
Sum of electronic and thermal Energies -382.738322 Eh
Sum of electronic and thermal Enthalpies -382.737378 Eh
Sum of electronic and thermal Free Energies -382.784001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8296 2.6504 -0.7946 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8452 -56.3174 -57.0863 -0.1584 -2.5824 0.9750

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