GENERAL INFO

Title: 000286785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10N2O3
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: -987.769858114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5883 3.7179 -0.0011 8.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7471 -136.3915 -125.9141 8.7026 -0.0012 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -987.769857350 Eh
Zero-point correction 0.231406 Eh
Thermal correction to Energy 0.247080 Eh
Thermal correction to Enthalpy 0.248024 Eh
Thermal correction to Gibbs Free Energy 0.188313 Eh
Sum of electronic and zero-point Energies -987.538452 Eh
Sum of electronic and thermal Energies -987.522777 Eh
Sum of electronic and thermal Enthalpies -987.521833 Eh
Sum of electronic and thermal Free Energies -987.581544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6037 3.6863 0.0000 8.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7202 -136.4104 -125.9140 8.5949 -0.0001 -0.0005

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