GENERAL INFO

Title: 000235976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.586285494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6457 0.6535 2.4827 2.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9687 -96.6315 -101.4765 5.3244 18.5836 -1.4074

JOB |

Energies

Energy Value Units
SCF Done: -725.586277432 Eh
Zero-point correction 0.246445 Eh
Thermal correction to Energy 0.260803 Eh
Thermal correction to Enthalpy 0.261747 Eh
Thermal correction to Gibbs Free Energy 0.202492 Eh
Sum of electronic and zero-point Energies -725.339833 Eh
Sum of electronic and thermal Energies -725.325474 Eh
Sum of electronic and thermal Enthalpies -725.324530 Eh
Sum of electronic and thermal Free Energies -725.383785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5322 -2.5925 -0.0643 2.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3043 -103.5402 -96.2783 18.5308 0.6484 -0.4657

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