GENERAL INFO

Title: spmnme2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H12N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -345.334144530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0864 0.4482 3.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1972 -53.8639 -51.7703 0.0000 0.0000 -0.5326

JOB |

Energies

Energy Value Units
SCF Done: -345.334144530 Eh
Zero-point correction 0.179698 Eh
Thermal correction to Energy 0.188048 Eh
Thermal correction to Enthalpy 0.188992 Eh
Thermal correction to Gibbs Free Energy 0.147196 Eh
Sum of electronic and zero-point Energies -345.154446 Eh
Sum of electronic and thermal Energies -345.146097 Eh
Sum of electronic and thermal Enthalpies -345.145153 Eh
Sum of electronic and thermal Free Energies -345.186948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0864 0.4482 3.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1972 -53.8639 -51.7703 0.0000 0.0000 -0.5326

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