GENERAL INFO

Title: 000041244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 1
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: -729.237032963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6701 -2.3808 -1.7126 3.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7597 -108.9454 -100.7102 3.4197 0.4046 -5.2353

JOB |

Energies

Energy Value Units
SCF Done: -729.237068302 Eh
Zero-point correction 0.315689 Eh
Thermal correction to Energy 0.332358 Eh
Thermal correction to Enthalpy 0.333303 Eh
Thermal correction to Gibbs Free Energy 0.269096 Eh
Sum of electronic and zero-point Energies -728.921379 Eh
Sum of electronic and thermal Energies -728.904710 Eh
Sum of electronic and thermal Enthalpies -728.903766 Eh
Sum of electronic and thermal Free Energies -728.967972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5321 -2.6296 1.4585 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0609 -109.9790 -99.6178 -2.1768 -0.4582 4.1161

Report data Creative Commons License
This HTML file Creative Commons License