GENERAL INFO

Title: 000225254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134756
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: -724.677667589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0823 -2.9937 0.1685 5.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5545 -84.4864 -95.6722 4.9583 -1.1894 -0.8069

JOB |

Energies

Energy Value Units
SCF Done: -724.677690579 Eh
Zero-point correction 0.240931 Eh
Thermal correction to Energy 0.255655 Eh
Thermal correction to Enthalpy 0.256599 Eh
Thermal correction to Gibbs Free Energy 0.198221 Eh
Sum of electronic and zero-point Energies -724.436760 Eh
Sum of electronic and thermal Energies -724.422035 Eh
Sum of electronic and thermal Enthalpies -724.421091 Eh
Sum of electronic and thermal Free Energies -724.479470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1242 -2.9260 -0.0282 5.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1612 -84.7679 -95.6959 -5.0161 -0.9392 0.2350

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