GENERAL INFO

Title: 000287678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184689
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: -988.974906445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5425 0.9163 0.0589 5.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4241 -120.5788 -128.3432 -14.6150 -1.2380 0.8526

JOB |

Energies

Energy Value Units
SCF Done: -988.974916899 Eh
Zero-point correction 0.252087 Eh
Thermal correction to Energy 0.269352 Eh
Thermal correction to Enthalpy 0.270296 Eh
Thermal correction to Gibbs Free Energy 0.206657 Eh
Sum of electronic and zero-point Energies -988.722830 Eh
Sum of electronic and thermal Energies -988.705565 Eh
Sum of electronic and thermal Enthalpies -988.704621 Eh
Sum of electronic and thermal Free Energies -988.768260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5437 0.9097 -0.0035 5.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8457 -120.4334 -128.4332 14.5036 -0.0821 -0.0233

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