GENERAL INFO

Title: 000119210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1005.62843653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3216 -2.6884 0.4510 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3477 -150.3725 -137.4816 7.3028 7.2745 4.3238

JOB |

Energies

Energy Value Units
SCF Done: -1005.62843585 Eh
Zero-point correction 0.479422 Eh
Thermal correction to Energy 0.504543 Eh
Thermal correction to Enthalpy 0.505487 Eh
Thermal correction to Gibbs Free Energy 0.424134 Eh
Sum of electronic and zero-point Energies -1005.149014 Eh
Sum of electronic and thermal Energies -1005.123893 Eh
Sum of electronic and thermal Enthalpies -1005.122949 Eh
Sum of electronic and thermal Free Energies -1005.204302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3643 2.6587 -0.4033 3.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2384 -150.0672 -137.5767 -7.0099 -7.6685 4.1305

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