GENERAL INFO

Title: 000112104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88196
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: -1004.47742645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3662 1.0130 1.2922 1.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8362 -133.4836 -141.4603 -15.0667 5.1767 1.9153

JOB |

Energies

Energy Value Units
SCF Done: -1004.47743488 Eh
Zero-point correction 0.462393 Eh
Thermal correction to Energy 0.484338 Eh
Thermal correction to Enthalpy 0.485282 Eh
Thermal correction to Gibbs Free Energy 0.413230 Eh
Sum of electronic and zero-point Energies -1004.015042 Eh
Sum of electronic and thermal Energies -1003.993097 Eh
Sum of electronic and thermal Enthalpies -1003.992153 Eh
Sum of electronic and thermal Free Energies -1004.064205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3683 0.8963 -1.3747 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2057 -133.5530 -140.9766 15.2227 3.6693 -2.4627

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