GENERAL INFO

Title: 000145954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -792.897836896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4894 0.2857 -0.8396 1.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0153 -118.9106 -117.4883 -0.1236 2.6240 -0.9952

JOB |

Energies

Energy Value Units
SCF Done: -792.897793381 Eh
Zero-point correction 0.403177 Eh
Thermal correction to Energy 0.424278 Eh
Thermal correction to Enthalpy 0.425222 Eh
Thermal correction to Gibbs Free Energy 0.352398 Eh
Sum of electronic and zero-point Energies -792.494617 Eh
Sum of electronic and thermal Energies -792.473515 Eh
Sum of electronic and thermal Enthalpies -792.472571 Eh
Sum of electronic and thermal Free Energies -792.545395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4820 0.1701 -0.8828 1.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6925 -119.1692 -117.3063 0.5717 2.4701 -0.6949

Report data Creative Commons License
This HTML file Creative Commons License