GENERAL INFO

Title: 000282704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177724
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: -685.113722926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3210 4.1710 0.7032 4.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1962 -83.7484 -97.1189 10.4091 2.8910 1.5004

JOB |

Energies

Energy Value Units
SCF Done: -685.113780808 Eh
Zero-point correction 0.195461 Eh
Thermal correction to Energy 0.208718 Eh
Thermal correction to Enthalpy 0.209662 Eh
Thermal correction to Gibbs Free Energy 0.153778 Eh
Sum of electronic and zero-point Energies -684.918320 Eh
Sum of electronic and thermal Energies -684.905063 Eh
Sum of electronic and thermal Enthalpies -684.904119 Eh
Sum of electronic and thermal Free Energies -684.960002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3648 4.2262 -0.0046 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4417 -83.0619 -97.2041 -10.2263 0.0280 0.0335

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