GENERAL INFO

Title: 000260657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O4
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: -1081.96986155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5839 -1.6068 -2.4777 3.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6320 -144.6749 -163.3386 11.3225 1.4321 4.1215

JOB |

Energies

Energy Value Units
SCF Done: -1081.96980476 Eh
Zero-point correction 0.507345 Eh
Thermal correction to Energy 0.533675 Eh
Thermal correction to Enthalpy 0.534619 Eh
Thermal correction to Gibbs Free Energy 0.451200 Eh
Sum of electronic and zero-point Energies -1081.462460 Eh
Sum of electronic and thermal Energies -1081.436130 Eh
Sum of electronic and thermal Enthalpies -1081.435185 Eh
Sum of electronic and thermal Free Energies -1081.518605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6191 0.0366 2.9344 3.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8385 -155.3582 -153.2620 -8.6408 7.7463 -9.9818

Report data Creative Commons License
This HTML file Creative Commons License