GENERAL INFO

Title: 000040077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 3
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: -874.782621102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6491 -4.6572 -0.2890 6.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2851 -95.9295 -113.4089 -8.9944 -0.4703 0.9972

JOB |

Energies

Energy Value Units
SCF Done: -874.782593337 Eh
Zero-point correction 0.234319 Eh
Thermal correction to Energy 0.250802 Eh
Thermal correction to Enthalpy 0.251746 Eh
Thermal correction to Gibbs Free Energy 0.187921 Eh
Sum of electronic and zero-point Energies -874.548275 Eh
Sum of electronic and thermal Energies -874.531792 Eh
Sum of electronic and thermal Enthalpies -874.530848 Eh
Sum of electronic and thermal Free Energies -874.594673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7374 4.5762 -0.0675 6.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1669 -96.2042 -113.4640 -9.3669 0.3316 -0.1682

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