GENERAL INFO

Title: 000270668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172664
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: -685.272448404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2137 -3.8762 -0.0101 6.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7373 -83.7678 -99.3160 -8.2661 0.0368 0.0268

JOB |

Energies

Energy Value Units
SCF Done: -685.272410861 Eh
Zero-point correction 0.200569 Eh
Thermal correction to Energy 0.212811 Eh
Thermal correction to Enthalpy 0.213755 Eh
Thermal correction to Gibbs Free Energy 0.162630 Eh
Sum of electronic and zero-point Energies -685.071842 Eh
Sum of electronic and thermal Energies -685.059600 Eh
Sum of electronic and thermal Enthalpies -685.058656 Eh
Sum of electronic and thermal Free Energies -685.109781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3887 -3.6290 0.0101 6.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0596 -82.9910 -99.3151 8.8852 0.0375 -0.0250

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