GENERAL INFO

Title: 000107151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86158
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: -729.244629629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9542 1.5346 2.2216 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4194 -101.7348 -104.3382 1.8596 4.9829 1.9242

JOB |

Energies

Energy Value Units
SCF Done: -729.244643806 Eh
Zero-point correction 0.316212 Eh
Thermal correction to Energy 0.332759 Eh
Thermal correction to Enthalpy 0.333704 Eh
Thermal correction to Gibbs Free Energy 0.269961 Eh
Sum of electronic and zero-point Energies -728.928432 Eh
Sum of electronic and thermal Energies -728.911884 Eh
Sum of electronic and thermal Enthalpies -728.910940 Eh
Sum of electronic and thermal Free Energies -728.974682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9636 -2.3168 -1.3804 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7897 -104.0482 -101.9278 5.3472 2.1243 2.1720

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