GENERAL INFO

Title: 000074444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -382.931026778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3947 3.9106 -0.0205 4.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1055 -55.6957 -56.4987 -0.6140 -0.1550 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -382.931024821 Eh
Zero-point correction 0.178208 Eh
Thermal correction to Energy 0.188161 Eh
Thermal correction to Enthalpy 0.189105 Eh
Thermal correction to Gibbs Free Energy 0.143030 Eh
Sum of electronic and zero-point Energies -382.752816 Eh
Sum of electronic and thermal Energies -382.742864 Eh
Sum of electronic and thermal Enthalpies -382.741920 Eh
Sum of electronic and thermal Free Energies -382.787995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3792 3.9162 -0.0025 4.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1601 -56.2159 -56.5009 0.4806 0.0043 -0.0049

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