GENERAL INFO

Title: 000207517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 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: -647.338982157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6422 3.3488 1.1049 5.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5866 -80.1685 -85.5627 5.5127 1.0639 1.0792

JOB |

Energies

Energy Value Units
SCF Done: -647.338973513 Eh
Zero-point correction 0.207286 Eh
Thermal correction to Energy 0.219812 Eh
Thermal correction to Enthalpy 0.220756 Eh
Thermal correction to Gibbs Free Energy 0.167594 Eh
Sum of electronic and zero-point Energies -647.131687 Eh
Sum of electronic and thermal Energies -647.119162 Eh
Sum of electronic and thermal Enthalpies -647.118217 Eh
Sum of electronic and thermal Free Energies -647.171379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6619 3.2688 1.2671 5.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5756 -80.3020 -85.4994 4.9089 1.0688 1.2676

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