GENERAL INFO

Title: 000247565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149901
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: -911.504519862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9185 -3.6747 -1.0871 9.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5465 -112.7810 -118.0952 17.8009 5.1144 1.9205

JOB |

Energies

Energy Value Units
SCF Done: -911.504514825 Eh
Zero-point correction 0.214731 Eh
Thermal correction to Energy 0.231714 Eh
Thermal correction to Enthalpy 0.232658 Eh
Thermal correction to Gibbs Free Energy 0.167297 Eh
Sum of electronic and zero-point Energies -911.289784 Eh
Sum of electronic and thermal Energies -911.272801 Eh
Sum of electronic and thermal Enthalpies -911.271857 Eh
Sum of electronic and thermal Free Energies -911.337218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9363 -3.7888 -0.0986 9.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0953 -112.1402 -118.7337 19.0620 0.5294 -0.1854

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