GENERAL INFO

Title: 000270667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172665
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: -685.267579599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0497 -4.3714 0.3328 5.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0353 -84.0541 -97.7960 -8.6638 -2.1876 -4.7242

JOB |

Energies

Energy Value Units
SCF Done: -685.267579967 Eh
Zero-point correction 0.201209 Eh
Thermal correction to Energy 0.213121 Eh
Thermal correction to Enthalpy 0.214065 Eh
Thermal correction to Gibbs Free Energy 0.163697 Eh
Sum of electronic and zero-point Energies -685.066371 Eh
Sum of electronic and thermal Energies -685.054459 Eh
Sum of electronic and thermal Enthalpies -685.053515 Eh
Sum of electronic and thermal Free Energies -685.103883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1672 -4.2793 0.4214 5.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7557 -83.9443 -97.6500 -9.0060 -2.2645 -4.6122

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