GENERAL INFO

Title: 000284711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O
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: -648.335188977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5422 0.5418 -0.0575 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9762 -76.5407 -91.2336 14.9097 -0.3612 0.4488

JOB |

Energies

Energy Value Units
SCF Done: -648.335180666 Eh
Zero-point correction 0.216330 Eh
Thermal correction to Energy 0.228472 Eh
Thermal correction to Enthalpy 0.229416 Eh
Thermal correction to Gibbs Free Energy 0.178125 Eh
Sum of electronic and zero-point Energies -648.118851 Eh
Sum of electronic and thermal Energies -648.106709 Eh
Sum of electronic and thermal Enthalpies -648.105764 Eh
Sum of electronic and thermal Free Energies -648.157056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5540 -0.4586 0.0458 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8361 -77.2426 -91.2398 -15.1125 0.4093 0.4571

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