GENERAL INFO

Title: 000236501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136357
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: -874.796412609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9272 0.2076 -1.9218 3.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3231 -104.8545 -110.3790 36.8440 -2.4916 3.0202

JOB |

Energies

Energy Value Units
SCF Done: -874.796410176 Eh
Zero-point correction 0.234352 Eh
Thermal correction to Energy 0.251123 Eh
Thermal correction to Enthalpy 0.252067 Eh
Thermal correction to Gibbs Free Energy 0.187396 Eh
Sum of electronic and zero-point Energies -874.562058 Eh
Sum of electronic and thermal Energies -874.545287 Eh
Sum of electronic and thermal Enthalpies -874.544343 Eh
Sum of electronic and thermal Free Energies -874.609014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9365 -0.1834 1.9100 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6713 -104.4104 -110.8800 -36.8799 2.9414 3.0054

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