GENERAL INFO

Title: 000100127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 4
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: -1081.97129139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0940 -0.4892 0.6913 1.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1182 -159.5438 -155.8155 -4.7351 5.6456 17.1349

JOB |

Energies

Energy Value Units
SCF Done: -1081.97123589 Eh
Zero-point correction 0.500194 Eh
Thermal correction to Energy 0.529860 Eh
Thermal correction to Enthalpy 0.530804 Eh
Thermal correction to Gibbs Free Energy 0.439296 Eh
Sum of electronic and zero-point Energies -1081.471042 Eh
Sum of electronic and thermal Energies -1081.441376 Eh
Sum of electronic and thermal Enthalpies -1081.440432 Eh
Sum of electronic and thermal Free Energies -1081.531939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0376 -0.3993 -0.8227 1.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9689 -162.3426 -151.8110 3.6500 7.3201 -16.8468

Report data Creative Commons License
This HTML file Creative Commons License