GENERAL INFO

Title: 000132816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68693
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: -1043.73109662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0484 -1.2628 -1.9139 3.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4335 -144.3240 -145.6670 -8.5934 3.9466 1.2598

JOB |

Energies

Energy Value Units
SCF Done: -1043.73108497 Eh
Zero-point correction 0.489940 Eh
Thermal correction to Energy 0.513283 Eh
Thermal correction to Enthalpy 0.514227 Eh
Thermal correction to Gibbs Free Energy 0.440023 Eh
Sum of electronic and zero-point Energies -1043.241145 Eh
Sum of electronic and thermal Energies -1043.217802 Eh
Sum of electronic and thermal Enthalpies -1043.216858 Eh
Sum of electronic and thermal Free Energies -1043.291062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1025 -1.2851 1.8396 3.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9889 -144.5829 -145.6501 8.5311 4.2024 -1.2636

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