GENERAL INFO

Title: 000277391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173761
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: -874.668790281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6186 4.9274 -2.6188 6.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5169 -109.3081 -110.0732 -14.7599 5.1660 -0.2416

JOB |

Energies

Energy Value Units
SCF Done: -874.668789461 Eh
Zero-point correction 0.235132 Eh
Thermal correction to Energy 0.250320 Eh
Thermal correction to Enthalpy 0.251264 Eh
Thermal correction to Gibbs Free Energy 0.191019 Eh
Sum of electronic and zero-point Energies -874.433657 Eh
Sum of electronic and thermal Energies -874.418470 Eh
Sum of electronic and thermal Enthalpies -874.417525 Eh
Sum of electronic and thermal Free Energies -874.477771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9699 5.3337 -0.1499 6.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7199 -107.0445 -110.3103 -14.7771 -1.7988 -1.6545

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