GENERAL INFO

Title: 000194526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -752.453840811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8210 -1.8730 0.1300 2.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7761 -105.1462 -110.5478 5.4806 0.1845 0.5462

JOB |

Energies

Energy Value Units
SCF Done: -752.453856797 Eh
Zero-point correction 0.357061 Eh
Thermal correction to Energy 0.373978 Eh
Thermal correction to Enthalpy 0.374922 Eh
Thermal correction to Gibbs Free Energy 0.314495 Eh
Sum of electronic and zero-point Energies -752.096796 Eh
Sum of electronic and thermal Energies -752.079879 Eh
Sum of electronic and thermal Enthalpies -752.078935 Eh
Sum of electronic and thermal Free Energies -752.139361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7926 -1.8808 -0.1822 2.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7638 -104.8817 -110.5628 -5.7242 -0.1510 -0.2998

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