GENERAL INFO

Title: 000291059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O2
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: -760.257988388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4550 5.6698 -0.0050 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2641 -100.2253 -93.1904 -16.1809 0.0222 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -760.257989814 Eh
Zero-point correction 0.199775 Eh
Thermal correction to Energy 0.212987 Eh
Thermal correction to Enthalpy 0.213931 Eh
Thermal correction to Gibbs Free Energy 0.158077 Eh
Sum of electronic and zero-point Energies -760.058215 Eh
Sum of electronic and thermal Energies -760.045003 Eh
Sum of electronic and thermal Enthalpies -760.044059 Eh
Sum of electronic and thermal Free Energies -760.099913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4736 5.6617 0.0014 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1453 -99.9892 -93.1904 15.8880 0.0114 -0.0037

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