GENERAL INFO

Title: 000230918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O3
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: -911.623506597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8277 -0.6912 -0.0665 1.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5104 -106.4065 -117.4650 -9.6948 0.4480 4.1368

JOB |

Energies

Energy Value Units
SCF Done: -911.623503305 Eh
Zero-point correction 0.217787 Eh
Thermal correction to Energy 0.233342 Eh
Thermal correction to Enthalpy 0.234286 Eh
Thermal correction to Gibbs Free Energy 0.172895 Eh
Sum of electronic and zero-point Energies -911.405716 Eh
Sum of electronic and thermal Energies -911.390162 Eh
Sum of electronic and thermal Enthalpies -911.389218 Eh
Sum of electronic and thermal Free Energies -911.450608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8208 0.7021 -0.0042 1.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3944 -105.9900 -118.1136 -9.5853 -1.2504 -3.0848

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