GENERAL INFO

Title: 000270745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172527
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: -760.406335840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8391 -0.0633 -0.0046 1.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8538 -91.6648 -104.9254 -2.0812 -0.0174 -0.0939

JOB |

Energies

Energy Value Units
SCF Done: -760.406335888 Eh
Zero-point correction 0.204088 Eh
Thermal correction to Energy 0.217315 Eh
Thermal correction to Enthalpy 0.218260 Eh
Thermal correction to Gibbs Free Energy 0.165204 Eh
Sum of electronic and zero-point Energies -760.202248 Eh
Sum of electronic and thermal Energies -760.189021 Eh
Sum of electronic and thermal Enthalpies -760.188076 Eh
Sum of electronic and thermal Free Energies -760.241132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8392 -0.0601 -0.0066 1.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9337 -91.6645 -104.9259 -2.1244 -0.0723 -0.0073

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