GENERAL INFO

Title: 000254872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156992
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: -685.175359139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1206 1.4727 1.7219 3.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7380 -82.6334 -96.7712 -8.9502 2.3827 -6.2716

JOB |

Energies

Energy Value Units
SCF Done: -685.175366964 Eh
Zero-point correction 0.198182 Eh
Thermal correction to Energy 0.210352 Eh
Thermal correction to Enthalpy 0.211296 Eh
Thermal correction to Gibbs Free Energy 0.160069 Eh
Sum of electronic and zero-point Energies -684.977185 Eh
Sum of electronic and thermal Energies -684.965015 Eh
Sum of electronic and thermal Enthalpies -684.964071 Eh
Sum of electronic and thermal Free Energies -685.015298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0785 -1.5210 1.7312 3.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2125 -82.9166 -97.0203 -8.9261 -2.3156 5.8929

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