GENERAL INFO

Title: 000102164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82211
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: -1004.45545336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9920 1.1830 -1.2267 6.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4199 -128.1338 -139.0113 -3.7264 -13.5812 -0.9903

JOB |

Energies

Energy Value Units
SCF Done: -1004.45547652 Eh
Zero-point correction 0.460666 Eh
Thermal correction to Energy 0.482884 Eh
Thermal correction to Enthalpy 0.483828 Eh
Thermal correction to Gibbs Free Energy 0.412401 Eh
Sum of electronic and zero-point Energies -1003.994811 Eh
Sum of electronic and thermal Energies -1003.972593 Eh
Sum of electronic and thermal Enthalpies -1003.971648 Eh
Sum of electronic and thermal Free Energies -1004.043076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9849 -1.2107 1.2358 6.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2628 -128.1725 -139.3666 3.1010 14.4219 -0.6198

Report data Creative Commons License
This HTML file Creative Commons License