GENERAL INFO

Title: 000237952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.739043510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3715 -3.8590 0.9408 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0434 -95.1241 -92.1611 0.4346 -9.3524 -6.4405

JOB |

Energies

Energy Value Units
SCF Done: -724.739010815 Eh
Zero-point correction 0.242730 Eh
Thermal correction to Energy 0.257059 Eh
Thermal correction to Enthalpy 0.258003 Eh
Thermal correction to Gibbs Free Energy 0.199750 Eh
Sum of electronic and zero-point Energies -724.496281 Eh
Sum of electronic and thermal Energies -724.481952 Eh
Sum of electronic and thermal Enthalpies -724.481008 Eh
Sum of electronic and thermal Free Energies -724.539261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5538 3.6693 1.1900 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3578 -96.1032 -91.5970 -0.9467 9.1273 6.3973

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