GENERAL INFO

Title: 000239823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O2
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: -496.354725537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3685 -0.4637 0.2073 6.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5809 -63.8929 -57.3387 -8.2240 2.6032 6.9683

JOB |

Energies

Energy Value Units
SCF Done: -496.354733466 Eh
Zero-point correction 0.204788 Eh
Thermal correction to Energy 0.216830 Eh
Thermal correction to Enthalpy 0.217774 Eh
Thermal correction to Gibbs Free Energy 0.166316 Eh
Sum of electronic and zero-point Energies -496.149945 Eh
Sum of electronic and thermal Energies -496.137904 Eh
Sum of electronic and thermal Enthalpies -496.136960 Eh
Sum of electronic and thermal Free Energies -496.188418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2043 -0.0788 -1.5222 6.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0474 -63.6704 -58.4905 9.3261 -1.4257 -5.8701

Report data Creative Commons License
This HTML file Creative Commons License