GENERAL INFO

Title: 000140901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 1
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: -725.639657057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8291 1.4944 2.5611 3.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3872 -102.3198 -94.3765 -5.0828 0.9716 -3.9582

JOB |

Energies

Energy Value Units
SCF Done: -725.639678716 Eh
Zero-point correction 0.247316 Eh
Thermal correction to Energy 0.262338 Eh
Thermal correction to Enthalpy 0.263282 Eh
Thermal correction to Gibbs Free Energy 0.203807 Eh
Sum of electronic and zero-point Energies -725.392363 Eh
Sum of electronic and thermal Energies -725.377341 Eh
Sum of electronic and thermal Enthalpies -725.376397 Eh
Sum of electronic and thermal Free Energies -725.435872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9989 -1.6272 -2.3439 3.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6924 -102.2873 -93.8439 5.2674 -1.3441 -2.8823

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