GENERAL INFO

Title: 000263047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167941
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: -685.238845335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1065 -3.7606 0.0016 4.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2651 -81.2218 -96.2689 -8.4383 0.0082 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -685.238844893 Eh
Zero-point correction 0.199384 Eh
Thermal correction to Energy 0.211309 Eh
Thermal correction to Enthalpy 0.212253 Eh
Thermal correction to Gibbs Free Energy 0.161578 Eh
Sum of electronic and zero-point Energies -685.039461 Eh
Sum of electronic and thermal Energies -685.027536 Eh
Sum of electronic and thermal Enthalpies -685.026592 Eh
Sum of electronic and thermal Free Energies -685.077267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0061 3.8414 -0.0016 4.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3158 -81.9563 -96.2689 8.6710 -0.0080 0.0037

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