GENERAL INFO

Title: 000180532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 3
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: -1005.58929461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0506 -0.4830 -0.1485 3.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4473 -137.1699 -140.6968 4.0940 -11.8413 4.4320

JOB |

Energies

Energy Value Units
SCF Done: -1005.58929289 Eh
Zero-point correction 0.472601 Eh
Thermal correction to Energy 0.501284 Eh
Thermal correction to Enthalpy 0.502228 Eh
Thermal correction to Gibbs Free Energy 0.407098 Eh
Sum of electronic and zero-point Energies -1005.116692 Eh
Sum of electronic and thermal Energies -1005.088009 Eh
Sum of electronic and thermal Enthalpies -1005.087065 Eh
Sum of electronic and thermal Free Energies -1005.182195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0554 0.4771 0.0364 3.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5512 -139.6420 -136.4489 -7.2941 9.6653 3.8494

Report data Creative Commons License
This HTML file Creative Commons License