GENERAL INFO

Title: 000262505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168378
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: -911.647623262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 3.2196 -0.6261 3.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9356 -124.1727 -115.6600 0.0087 -0.0034 12.5604

JOB |

Energies

Energy Value Units
SCF Done: -911.647623308 Eh
Zero-point correction 0.217654 Eh
Thermal correction to Energy 0.233429 Eh
Thermal correction to Enthalpy 0.234373 Eh
Thermal correction to Gibbs Free Energy 0.172905 Eh
Sum of electronic and zero-point Energies -911.429969 Eh
Sum of electronic and thermal Energies -911.414194 Eh
Sum of electronic and thermal Enthalpies -911.413250 Eh
Sum of electronic and thermal Free Energies -911.474718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2231 0.6083 3.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9356 -124.2691 -115.4932 -0.0009 -0.0004 12.4338

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