GENERAL INFO

Title: 000228930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O2
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: -534.405488352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6762 1.9905 -0.4433 2.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6295 -67.6541 -67.0747 6.9398 1.4970 -1.1932

JOB |

Energies

Energy Value Units
SCF Done: -534.405461985 Eh
Zero-point correction 0.212601 Eh
Thermal correction to Energy 0.224311 Eh
Thermal correction to Enthalpy 0.225256 Eh
Thermal correction to Gibbs Free Energy 0.174784 Eh
Sum of electronic and zero-point Energies -534.192861 Eh
Sum of electronic and thermal Energies -534.181151 Eh
Sum of electronic and thermal Enthalpies -534.180206 Eh
Sum of electronic and thermal Free Energies -534.230677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6599 -2.0179 -0.3753 2.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5525 -67.7836 -67.1704 6.8914 -1.6626 1.2066

Report data Creative Commons License
This HTML file Creative Commons License