GENERAL INFO

Title: 000001990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 1 O 2
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: -284.033605193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8763 -3.0916 -0.7475 3.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1043 -28.3425 -30.5405 3.1710 0.3926 -0.0501

JOB |

Energies

Energy Value Units
SCF Done: -284.033610419 Eh
Zero-point correction 0.075358 Eh
Thermal correction to Energy 0.081305 Eh
Thermal correction to Enthalpy 0.082249 Eh
Thermal correction to Gibbs Free Energy 0.046501 Eh
Sum of electronic and zero-point Energies -283.958252 Eh
Sum of electronic and thermal Energies -283.952305 Eh
Sum of electronic and thermal Enthalpies -283.951361 Eh
Sum of electronic and thermal Free Energies -283.987110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7985 -3.2252 -0.0058 3.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7682 -29.7517 -30.3958 3.1752 0.0008 0.0122

Report data Creative Commons License
This HTML file Creative Commons License