GENERAL INFO

Title: 000274260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O3
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: -988.842502724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4308 5.2198 -0.0667 5.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7132 -134.9292 -131.4647 -9.7893 1.9882 -0.3298

JOB |

Energies

Energy Value Units
SCF Done: -988.842532163 Eh
Zero-point correction 0.249482 Eh
Thermal correction to Energy 0.267629 Eh
Thermal correction to Enthalpy 0.268573 Eh
Thermal correction to Gibbs Free Energy 0.201323 Eh
Sum of electronic and zero-point Energies -988.593050 Eh
Sum of electronic and thermal Energies -988.574903 Eh
Sum of electronic and thermal Enthalpies -988.573959 Eh
Sum of electronic and thermal Free Energies -988.641209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8111 5.0969 0.2085 5.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0426 -135.7307 -131.4902 -8.4911 2.3407 -1.4072

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