GENERAL INFO

Title: 000037241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -913.331325221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3757 0.7087 0.6032 16.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9426 -117.0381 -126.4839 -10.2323 -1.7714 0.3228

JOB |

Energies

Energy Value Units
SCF Done: -913.331326114 Eh
Zero-point correction 0.546122 Eh
Thermal correction to Energy 0.571710 Eh
Thermal correction to Enthalpy 0.572654 Eh
Thermal correction to Gibbs Free Energy 0.489145 Eh
Sum of electronic and zero-point Energies -912.785204 Eh
Sum of electronic and thermal Energies -912.759616 Eh
Sum of electronic and thermal Enthalpies -912.758672 Eh
Sum of electronic and thermal Free Energies -912.842181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0153 -0.3812 0.7816 16.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2371 -117.2532 -126.4273 -9.0399 2.5484 -0.4825

Report data Creative Commons License
This HTML file Creative Commons License