GENERAL INFO

Title: 000242394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146073
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: -725.638861333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9102 -1.7473 -1.0647 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4593 -99.8246 -97.9954 1.1519 3.2956 4.6544

JOB |

Energies

Energy Value Units
SCF Done: -725.638875681 Eh
Zero-point correction 0.248897 Eh
Thermal correction to Energy 0.263794 Eh
Thermal correction to Enthalpy 0.264738 Eh
Thermal correction to Gibbs Free Energy 0.203447 Eh
Sum of electronic and zero-point Energies -725.389979 Eh
Sum of electronic and thermal Energies -725.375082 Eh
Sum of electronic and thermal Enthalpies -725.374138 Eh
Sum of electronic and thermal Free Energies -725.435429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9018 -1.9179 0.7337 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1015 -93.7565 -103.3476 3.1030 -1.8319 -0.0346

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