GENERAL INFO

Title: 000193149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1043.69986162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2102 2.1185 1.4610 4.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6830 -148.4934 -145.2567 -22.1942 12.1777 4.7615

JOB |

Energies

Energy Value Units
SCF Done: -1043.69988603 Eh
Zero-point correction 0.487951 Eh
Thermal correction to Energy 0.512007 Eh
Thermal correction to Enthalpy 0.512952 Eh
Thermal correction to Gibbs Free Energy 0.436294 Eh
Sum of electronic and zero-point Energies -1043.211935 Eh
Sum of electronic and thermal Energies -1043.187879 Eh
Sum of electronic and thermal Enthalpies -1043.186934 Eh
Sum of electronic and thermal Free Energies -1043.263592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2385 2.0642 1.4764 4.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3834 -149.0478 -145.0928 -22.4713 11.8631 4.6933

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