GENERAL INFO

Title: 000181491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106150
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: -1043.68181986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4211 -0.9505 2.7536 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2012 -138.3572 -138.7849 -1.8716 -6.7156 6.6466

JOB |

Energies

Energy Value Units
SCF Done: -1043.68170218 Eh
Zero-point correction 0.481712 Eh
Thermal correction to Energy 0.509670 Eh
Thermal correction to Enthalpy 0.510614 Eh
Thermal correction to Gibbs Free Energy 0.418756 Eh
Sum of electronic and zero-point Energies -1043.199990 Eh
Sum of electronic and thermal Energies -1043.172032 Eh
Sum of electronic and thermal Enthalpies -1043.171088 Eh
Sum of electronic and thermal Free Energies -1043.262947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4814 0.8965 -2.7617 2.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2540 -138.1635 -138.6691 0.4481 6.6451 7.2216

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