GENERAL INFO

Title: 000272983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H8N2O2
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: -340.427462414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4219 -0.0002 1.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0741 -41.7440 -29.0034 -0.0003 1.3473 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -340.427464562 Eh
Zero-point correction 0.114480 Eh
Thermal correction to Energy 0.122195 Eh
Thermal correction to Enthalpy 0.123139 Eh
Thermal correction to Gibbs Free Energy 0.082353 Eh
Sum of electronic and zero-point Energies -340.312984 Eh
Sum of electronic and thermal Energies -340.305270 Eh
Sum of electronic and thermal Enthalpies -340.304325 Eh
Sum of electronic and thermal Free Energies -340.345112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4219 0.0000 1.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0465 -41.6770 -29.0309 0.0000 1.4077 0.0002

Report data Creative Commons License
This HTML file Creative Commons License