GENERAL INFO

Title: 000069357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 1 O 1
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: -210.055030683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3860 0.0450 -0.0054 0.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0341 -27.6919 -23.8373 -3.3972 0.0091 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -210.055029415 Eh
Zero-point correction 0.093951 Eh
Thermal correction to Energy 0.099701 Eh
Thermal correction to Enthalpy 0.100645 Eh
Thermal correction to Gibbs Free Energy 0.065841 Eh
Sum of electronic and zero-point Energies -209.961079 Eh
Sum of electronic and thermal Energies -209.955329 Eh
Sum of electronic and thermal Enthalpies -209.954385 Eh
Sum of electronic and thermal Free Energies -209.989188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3870 -0.0353 0.0056 0.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8647 -27.8580 -23.8373 3.1960 -0.0144 0.0156

Report data Creative Commons License
This HTML file Creative Commons License