GENERAL INFO

Title: 000226760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3
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: -799.778204667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6227 1.7282 -2.5447 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7036 -95.9497 -102.9868 1.1137 11.7783 -1.5799

JOB |

Energies

Energy Value Units
SCF Done: -799.778186150 Eh
Zero-point correction 0.238156 Eh
Thermal correction to Energy 0.255499 Eh
Thermal correction to Enthalpy 0.256443 Eh
Thermal correction to Gibbs Free Energy 0.190482 Eh
Sum of electronic and zero-point Energies -799.540030 Eh
Sum of electronic and thermal Energies -799.522687 Eh
Sum of electronic and thermal Enthalpies -799.521743 Eh
Sum of electronic and thermal Free Energies -799.587705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6801 1.4060 -2.6796 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3701 -96.1002 -103.1951 0.1494 10.4665 -2.9236

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