GENERAL INFO

Title: 000295641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O
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: -686.394958212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9744 4.8821 1.7030 5.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2072 -91.6327 -95.0452 7.1772 7.1348 0.6679

JOB |

Energies

Energy Value Units
SCF Done: -686.394977055 Eh
Zero-point correction 0.220289 Eh
Thermal correction to Energy 0.233682 Eh
Thermal correction to Enthalpy 0.234626 Eh
Thermal correction to Gibbs Free Energy 0.178693 Eh
Sum of electronic and zero-point Energies -686.174688 Eh
Sum of electronic and thermal Energies -686.161295 Eh
Sum of electronic and thermal Enthalpies -686.160351 Eh
Sum of electronic and thermal Free Energies -686.216284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0624 -5.1375 -0.4037 5.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5787 -91.0281 -94.9431 -8.6181 -5.0639 0.4021

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