GENERAL INFO

Title: 000271525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O3
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: -950.789913367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6049 -1.9575 0.8885 6.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3753 -114.6400 -114.4673 -4.0456 7.5913 -0.9148

JOB |

Energies

Energy Value Units
SCF Done: -950.789951065 Eh
Zero-point correction 0.245878 Eh
Thermal correction to Energy 0.262040 Eh
Thermal correction to Enthalpy 0.262985 Eh
Thermal correction to Gibbs Free Energy 0.201317 Eh
Sum of electronic and zero-point Energies -950.544073 Eh
Sum of electronic and thermal Energies -950.527911 Eh
Sum of electronic and thermal Enthalpies -950.526967 Eh
Sum of electronic and thermal Free Energies -950.588634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6588 1.9588 0.2660 6.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6437 -113.6265 -114.5148 4.7813 -2.6110 -1.2967

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