GENERAL INFO

Title: 000269039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163930
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: -685.276575975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5483 -2.9108 0.0176 6.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6077 -90.0937 -99.3712 -12.2339 -0.0924 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -685.276576396 Eh
Zero-point correction 0.200885 Eh
Thermal correction to Energy 0.213010 Eh
Thermal correction to Enthalpy 0.213954 Eh
Thermal correction to Gibbs Free Energy 0.163052 Eh
Sum of electronic and zero-point Energies -685.075692 Eh
Sum of electronic and thermal Energies -685.063566 Eh
Sum of electronic and thermal Enthalpies -685.062622 Eh
Sum of electronic and thermal Free Energies -685.113525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5577 -2.8928 0.0176 6.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3936 -89.8776 -99.3712 -12.3718 -0.0928 0.0007

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