GENERAL INFO

Title: 000214728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15N2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -346.416280166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5936 -0.0001 -0.5931 2.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1435 -40.0864 -44.8204 -0.0002 1.0305 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -346.416246832 Eh
Zero-point correction 0.213492 Eh
Thermal correction to Energy 0.222021 Eh
Thermal correction to Enthalpy 0.222965 Eh
Thermal correction to Gibbs Free Energy 0.181449 Eh
Sum of electronic and zero-point Energies -346.202755 Eh
Sum of electronic and thermal Energies -346.194226 Eh
Sum of electronic and thermal Enthalpies -346.193282 Eh
Sum of electronic and thermal Free Energies -346.234798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2128 0.0000 0.6822 2.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6111 -40.0865 -44.7109 0.0000 1.3569 0.0000

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