GENERAL INFO

Title: 000257724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.234555487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8536 -1.6955 1.9286 2.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0536 -107.2850 -110.0124 -10.4451 9.4988 2.0440

JOB |

Energies

Energy Value Units
SCF Done: -751.234593450 Eh
Zero-point correction 0.333772 Eh
Thermal correction to Energy 0.350206 Eh
Thermal correction to Enthalpy 0.351150 Eh
Thermal correction to Gibbs Free Energy 0.287800 Eh
Sum of electronic and zero-point Energies -750.900822 Eh
Sum of electronic and thermal Energies -750.884388 Eh
Sum of electronic and thermal Enthalpies -750.883443 Eh
Sum of electronic and thermal Free Energies -750.946794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7862 1.7904 1.8704 2.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1972 -107.8558 -110.0559 -10.6483 -8.8479 -2.4397

Report data Creative Commons License
This HTML file Creative Commons License