GENERAL INFO

Title: 000298497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187457
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: -685.201350823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1631 1.4600 0.0002 1.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2858 -84.6694 -99.4511 -5.5671 0.0022 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -685.201340292 Eh
Zero-point correction 0.199640 Eh
Thermal correction to Energy 0.211280 Eh
Thermal correction to Enthalpy 0.212224 Eh
Thermal correction to Gibbs Free Energy 0.162365 Eh
Sum of electronic and zero-point Energies -685.001701 Eh
Sum of electronic and thermal Energies -684.990060 Eh
Sum of electronic and thermal Enthalpies -684.989116 Eh
Sum of electronic and thermal Free Energies -685.038975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 -1.4630 0.0002 1.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0769 -84.6828 -99.4512 -5.3342 -0.0023 0.0034

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