GENERAL INFO

Title: 000269143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163853
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: -911.505911084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2060 -3.4198 0.5082 6.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1788 -113.2137 -117.4495 -15.9846 2.3303 1.9888

JOB |

Energies

Energy Value Units
SCF Done: -911.505912585 Eh
Zero-point correction 0.217698 Eh
Thermal correction to Energy 0.232928 Eh
Thermal correction to Enthalpy 0.233873 Eh
Thermal correction to Gibbs Free Energy 0.173991 Eh
Sum of electronic and zero-point Energies -911.288214 Eh
Sum of electronic and thermal Energies -911.272984 Eh
Sum of electronic and thermal Enthalpies -911.272040 Eh
Sum of electronic and thermal Free Energies -911.331922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2003 -3.4241 0.5369 6.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4853 -113.0479 -117.4651 -16.2441 2.4619 1.9179

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