GENERAL INFO

Title: 000220476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133405
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: -912.758852017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 -4.7713 0.2682 4.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5626 -110.6536 -118.3019 12.6372 -2.0068 2.1969

JOB |

Energies

Energy Value Units
SCF Done: -912.758866550 Eh
Zero-point correction 0.238715 Eh
Thermal correction to Energy 0.254638 Eh
Thermal correction to Enthalpy 0.255582 Eh
Thermal correction to Gibbs Free Energy 0.192991 Eh
Sum of electronic and zero-point Energies -912.520152 Eh
Sum of electronic and thermal Energies -912.504229 Eh
Sum of electronic and thermal Enthalpies -912.503284 Eh
Sum of electronic and thermal Free Energies -912.565876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3893 4.7544 -0.4386 4.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1923 -110.6753 -118.5074 -12.5011 2.0927 2.1094

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