GENERAL INFO

Title: 000183753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1004.47204667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6332 -1.5048 -0.7817 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5811 -136.1473 -145.0745 -7.6232 -6.3845 -4.4496

JOB |

Energies

Energy Value Units
SCF Done: -1004.47202438 Eh
Zero-point correction 0.457471 Eh
Thermal correction to Energy 0.481867 Eh
Thermal correction to Enthalpy 0.482811 Eh
Thermal correction to Gibbs Free Energy 0.406488 Eh
Sum of electronic and zero-point Energies -1004.014553 Eh
Sum of electronic and thermal Energies -1003.990157 Eh
Sum of electronic and thermal Enthalpies -1003.989213 Eh
Sum of electronic and thermal Free Energies -1004.065536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6124 -1.5661 0.7836 4.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8124 -136.0335 -145.2049 7.0424 -6.6154 4.2622

Report data Creative Commons License
This HTML file Creative Commons License