GENERAL INFO

Title: 000222272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130054
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: -725.644668751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2398 2.5105 1.2478 3.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8640 -106.6010 -93.2166 -2.4052 -1.8376 -6.9515

JOB |

Energies

Energy Value Units
SCF Done: -725.644691276 Eh
Zero-point correction 0.248316 Eh
Thermal correction to Energy 0.263353 Eh
Thermal correction to Enthalpy 0.264297 Eh
Thermal correction to Gibbs Free Energy 0.202198 Eh
Sum of electronic and zero-point Energies -725.396376 Eh
Sum of electronic and thermal Energies -725.381339 Eh
Sum of electronic and thermal Enthalpies -725.380395 Eh
Sum of electronic and thermal Free Energies -725.442493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4032 -2.1965 1.5084 3.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1360 -100.6766 -99.6458 -0.9520 1.6146 9.6723

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