GENERAL INFO

Title: 000264328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3
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: -912.838317381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7556 0.3304 1.7280 5.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2368 -106.3540 -122.5515 4.1241 7.4165 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -912.838326606 Eh
Zero-point correction 0.240694 Eh
Thermal correction to Energy 0.257168 Eh
Thermal correction to Enthalpy 0.258112 Eh
Thermal correction to Gibbs Free Energy 0.194218 Eh
Sum of electronic and zero-point Energies -912.597633 Eh
Sum of electronic and thermal Energies -912.581158 Eh
Sum of electronic and thermal Enthalpies -912.580214 Eh
Sum of electronic and thermal Free Energies -912.644108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7493 0.1614 1.7686 5.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6341 -106.2713 -122.4725 3.7363 7.0409 0.9277

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