GENERAL INFO

Title: 000039515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1078.41440333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3905 -4.0941 -0.1982 5.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3209 -148.1843 -145.9733 3.6167 0.9150 -0.4423

JOB |

Energies

Energy Value Units
SCF Done: -1078.41440858 Eh
Zero-point correction 0.435185 Eh
Thermal correction to Energy 0.461738 Eh
Thermal correction to Enthalpy 0.462682 Eh
Thermal correction to Gibbs Free Energy 0.375359 Eh
Sum of electronic and zero-point Energies -1077.979224 Eh
Sum of electronic and thermal Energies -1077.952671 Eh
Sum of electronic and thermal Enthalpies -1077.951727 Eh
Sum of electronic and thermal Free Energies -1078.039050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3549 4.1279 0.0160 5.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7064 -148.1563 -145.9395 2.3342 -0.1829 -0.2171

Report data Creative Commons License
This HTML file Creative Commons License