GENERAL INFO

Title: 000269062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163919
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: -874.703226541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0635 7.7680 -0.2600 9.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0993 -108.3616 -111.8452 15.5703 -0.4360 -2.8640

JOB |

Energies

Energy Value Units
SCF Done: -874.703223145 Eh
Zero-point correction 0.233322 Eh
Thermal correction to Energy 0.249702 Eh
Thermal correction to Enthalpy 0.250647 Eh
Thermal correction to Gibbs Free Energy 0.187405 Eh
Sum of electronic and zero-point Energies -874.469901 Eh
Sum of electronic and thermal Energies -874.453521 Eh
Sum of electronic and thermal Enthalpies -874.452577 Eh
Sum of electronic and thermal Free Energies -874.515818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2577 7.6022 -0.4692 9.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1162 -107.1401 -112.3298 -14.9416 0.9897 3.0553

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