GENERAL INFO

Title: 000238861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O
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: -685.232491032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1753 0.7846 0.0007 1.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9999 -101.5708 -96.4183 10.9432 0.0072 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -685.232511553 Eh
Zero-point correction 0.196876 Eh
Thermal correction to Energy 0.209705 Eh
Thermal correction to Enthalpy 0.210649 Eh
Thermal correction to Gibbs Free Energy 0.157134 Eh
Sum of electronic and zero-point Energies -685.035636 Eh
Sum of electronic and thermal Energies -685.022806 Eh
Sum of electronic and thermal Enthalpies -685.021862 Eh
Sum of electronic and thermal Free Energies -685.075377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1892 -0.7636 0.0001 1.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3177 -101.9989 -96.4187 10.5412 -0.0001 0.0008

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