GENERAL INFO

Title: 000026752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18930
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: -647.393293352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0021 -2.6634 0.5898 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6757 -82.0401 -85.6505 -17.4756 1.4839 1.1817

JOB |

Energies

Energy Value Units
SCF Done: -647.393308065 Eh
Zero-point correction 0.208457 Eh
Thermal correction to Energy 0.221089 Eh
Thermal correction to Enthalpy 0.222033 Eh
Thermal correction to Gibbs Free Energy 0.169031 Eh
Sum of electronic and zero-point Energies -647.184851 Eh
Sum of electronic and thermal Energies -647.172219 Eh
Sum of electronic and thermal Enthalpies -647.171275 Eh
Sum of electronic and thermal Free Energies -647.224277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0796 -2.6084 0.5667 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6868 -82.9888 -85.5857 -16.7491 1.4057 1.1179

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