GENERAL INFO

Title: 000231278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3
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: -874.808246172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4032 -3.1046 -0.0002 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0442 -95.6089 -116.5955 -15.0996 -0.0013 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -874.808234173 Eh
Zero-point correction 0.235050 Eh
Thermal correction to Energy 0.251399 Eh
Thermal correction to Enthalpy 0.252343 Eh
Thermal correction to Gibbs Free Energy 0.189142 Eh
Sum of electronic and zero-point Energies -874.573184 Eh
Sum of electronic and thermal Energies -874.556835 Eh
Sum of electronic and thermal Enthalpies -874.555891 Eh
Sum of electronic and thermal Free Energies -874.619092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4219 -3.0840 0.0002 4.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4055 -95.6911 -116.5953 15.4657 -0.0015 -0.0006

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