GENERAL INFO

Title: 000250347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.853392360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0106 -3.0722 1.4227 5.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3608 -95.4215 -115.5213 -0.8336 5.5983 -8.7744

JOB |

Energies

Energy Value Units
SCF Done: -800.853401965 Eh
Zero-point correction 0.252853 Eh
Thermal correction to Energy 0.268933 Eh
Thermal correction to Enthalpy 0.269878 Eh
Thermal correction to Gibbs Free Energy 0.208128 Eh
Sum of electronic and zero-point Energies -800.600549 Eh
Sum of electronic and thermal Energies -800.584469 Eh
Sum of electronic and thermal Enthalpies -800.583524 Eh
Sum of electronic and thermal Free Energies -800.645274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0584 -2.9991 -1.4428 5.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1322 -96.0870 -115.4023 0.6315 5.6471 8.7694

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