GENERAL INFO

Title: 000085226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54412
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: -382.888548752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8339 -0.2613 0.0002 0.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4732 -59.7936 -55.3501 5.6812 -0.5251 3.6598

JOB |

Energies

Energy Value Units
SCF Done: -382.888544219 Eh
Zero-point correction 0.179552 Eh
Thermal correction to Energy 0.189009 Eh
Thermal correction to Enthalpy 0.189953 Eh
Thermal correction to Gibbs Free Energy 0.145480 Eh
Sum of electronic and zero-point Energies -382.708993 Eh
Sum of electronic and thermal Energies -382.699535 Eh
Sum of electronic and thermal Enthalpies -382.698591 Eh
Sum of electronic and thermal Free Energies -382.743065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8565 0.1720 -0.0237 0.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4924 -61.0911 -55.1314 4.4995 -0.1340 -3.6250

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