GENERAL INFO

Title: 000118054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108652
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: -729.220531795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3798 -1.3824 2.3420 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1409 -94.0082 -100.9720 -0.1270 4.7694 0.1816

JOB |

Energies

Energy Value Units
SCF Done: -729.220531386 Eh
Zero-point correction 0.315764 Eh
Thermal correction to Energy 0.332684 Eh
Thermal correction to Enthalpy 0.333629 Eh
Thermal correction to Gibbs Free Energy 0.268896 Eh
Sum of electronic and zero-point Energies -728.904768 Eh
Sum of electronic and thermal Energies -728.887847 Eh
Sum of electronic and thermal Enthalpies -728.886903 Eh
Sum of electronic and thermal Free Energies -728.951635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0544 0.8408 2.0919 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7004 -94.3486 -102.2646 0.7653 -2.6358 1.5232

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