GENERAL INFO

Title: 000279482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O
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: -421.186683912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3845 -3.8719 -0.9443 4.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2829 -60.1645 -59.9477 -8.8326 -3.7511 -5.0272

JOB |

Energies

Energy Value Units
SCF Done: -421.186682771 Eh
Zero-point correction 0.199566 Eh
Thermal correction to Energy 0.211114 Eh
Thermal correction to Enthalpy 0.212059 Eh
Thermal correction to Gibbs Free Energy 0.160295 Eh
Sum of electronic and zero-point Energies -420.987117 Eh
Sum of electronic and thermal Energies -420.975568 Eh
Sum of electronic and thermal Enthalpies -420.974624 Eh
Sum of electronic and thermal Free Energies -421.026388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7586 -3.9313 0.0116 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6470 -60.8160 -57.4621 11.1614 -2.3351 2.7475

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