GENERAL INFO

Title: 000136104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -384.082195320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 1.6365 1.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9020 -61.5333 -56.6587 0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -384.082195321 Eh
Zero-point correction 0.207677 Eh
Thermal correction to Energy 0.215175 Eh
Thermal correction to Enthalpy 0.216119 Eh
Thermal correction to Gibbs Free Energy 0.176414 Eh
Sum of electronic and zero-point Energies -383.874518 Eh
Sum of electronic and thermal Energies -383.867020 Eh
Sum of electronic and thermal Enthalpies -383.866076 Eh
Sum of electronic and thermal Free Energies -383.905781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -1.6365 1.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9020 -61.5333 -56.7766 0.0000 0.0002 -0.0001

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