GENERAL INFO

Title: 000003209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 2
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: -929.221702106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1485 0.6713 1.3162 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4548 -136.7014 -135.9272 -1.5057 -2.5364 -6.3059

JOB |

Energies

Energy Value Units
SCF Done: -929.221699030 Eh
Zero-point correction 0.445435 Eh
Thermal correction to Energy 0.472352 Eh
Thermal correction to Enthalpy 0.473296 Eh
Thermal correction to Gibbs Free Energy 0.382055 Eh
Sum of electronic and zero-point Energies -928.776264 Eh
Sum of electronic and thermal Energies -928.749347 Eh
Sum of electronic and thermal Enthalpies -928.748403 Eh
Sum of electronic and thermal Free Energies -928.839644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2731 0.5141 -1.3666 1.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1265 -134.8365 -136.9293 1.5846 -4.4785 5.0383

Report data Creative Commons License
This HTML file Creative Commons License