GENERAL INFO

Title: 000093411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -720.353659947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2894 -2.1429 1.0652 2.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9231 -112.4816 -108.7735 4.4651 10.6420 2.1892

JOB |

Energies

Energy Value Units
SCF Done: -720.353656749 Eh
Zero-point correction 0.457665 Eh
Thermal correction to Energy 0.481251 Eh
Thermal correction to Enthalpy 0.482195 Eh
Thermal correction to Gibbs Free Energy 0.400654 Eh
Sum of electronic and zero-point Energies -719.895992 Eh
Sum of electronic and thermal Energies -719.872406 Eh
Sum of electronic and thermal Enthalpies -719.871462 Eh
Sum of electronic and thermal Free Energies -719.953003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2911 2.1335 1.0834 2.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8616 -112.4731 -108.8926 4.5564 -10.5812 -2.2347

Report data Creative Commons License
This HTML file Creative Commons License