GENERAL INFO

Title: 000269082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163894
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: -685.269848485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3838 -2.4454 0.9607 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7601 -92.3226 -98.0823 -13.8593 -1.4672 2.9566

JOB |

Energies

Energy Value Units
SCF Done: -685.269854465 Eh
Zero-point correction 0.200877 Eh
Thermal correction to Energy 0.212957 Eh
Thermal correction to Enthalpy 0.213902 Eh
Thermal correction to Gibbs Free Energy 0.163097 Eh
Sum of electronic and zero-point Energies -685.068978 Eh
Sum of electronic and thermal Energies -685.056897 Eh
Sum of electronic and thermal Enthalpies -685.055953 Eh
Sum of electronic and thermal Free Energies -685.106758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3044 -2.5674 0.9184 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2351 -93.0085 -97.9194 -13.0102 -1.9055 2.9242

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