GENERAL INFO

Title: 000260753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159291
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: -800.748245191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4688 -4.1807 1.3056 5.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8196 -103.9603 -107.5710 -13.5920 4.2415 4.6825

JOB |

Energies

Energy Value Units
SCF Done: -800.748262071 Eh
Zero-point correction 0.250467 Eh
Thermal correction to Energy 0.266684 Eh
Thermal correction to Enthalpy 0.267629 Eh
Thermal correction to Gibbs Free Energy 0.205581 Eh
Sum of electronic and zero-point Energies -800.497795 Eh
Sum of electronic and thermal Energies -800.481578 Eh
Sum of electronic and thermal Enthalpies -800.480633 Eh
Sum of electronic and thermal Free Energies -800.542681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7633 3.7505 -1.7279 5.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7548 -100.6280 -108.6541 12.7484 -5.7315 4.1324

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