GENERAL INFO

Title: 000285593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179168
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: -725.690770334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4636 -3.8734 -1.8226 5.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1079 -93.9408 -97.8747 7.3160 -4.9534 -5.9668

JOB |

Energies

Energy Value Units
SCF Done: -725.690763162 Eh
Zero-point correction 0.249047 Eh
Thermal correction to Energy 0.264055 Eh
Thermal correction to Enthalpy 0.264999 Eh
Thermal correction to Gibbs Free Energy 0.204623 Eh
Sum of electronic and zero-point Energies -725.441716 Eh
Sum of electronic and thermal Energies -725.426708 Eh
Sum of electronic and thermal Enthalpies -725.425764 Eh
Sum of electronic and thermal Free Energies -725.486140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8401 -3.8697 0.7740 5.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5631 -101.3339 -92.6831 1.8183 -7.9059 -1.2923

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