GENERAL INFO

Title: 000181425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -790.511109058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4099 -0.4288 -0.3384 1.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8290 -104.4804 -112.4629 -2.1720 -1.9513 5.2229

JOB |

Energies

Energy Value Units
SCF Done: -790.511104660 Eh
Zero-point correction 0.364275 Eh
Thermal correction to Energy 0.380620 Eh
Thermal correction to Enthalpy 0.381564 Eh
Thermal correction to Gibbs Free Energy 0.322361 Eh
Sum of electronic and zero-point Energies -790.146830 Eh
Sum of electronic and thermal Energies -790.130485 Eh
Sum of electronic and thermal Enthalpies -790.129540 Eh
Sum of electronic and thermal Free Energies -790.188743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3867 -0.4906 0.3491 1.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7715 -104.6444 -112.5944 3.1851 -2.3464 -5.0359

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