GENERAL INFO

Title: 000108742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -1046.09531705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5328 -0.1508 1.6223 1.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1329 -149.9199 -146.3859 -13.1991 -4.1621 -1.4052

JOB |

Energies

Energy Value Units
SCF Done: -1046.09533596 Eh
Zero-point correction 0.535071 Eh
Thermal correction to Energy 0.559414 Eh
Thermal correction to Enthalpy 0.560358 Eh
Thermal correction to Gibbs Free Energy 0.484653 Eh
Sum of electronic and zero-point Energies -1045.560265 Eh
Sum of electronic and thermal Energies -1045.535922 Eh
Sum of electronic and thermal Enthalpies -1045.534978 Eh
Sum of electronic and thermal Free Energies -1045.610683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5218 -0.1916 1.6217 1.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0658 -149.8397 -146.5619 -13.0675 -4.5153 -1.5266

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