GENERAL INFO

Title: 000195728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1008.00914558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5825 -0.0288 0.9559 1.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7039 -129.5608 -142.0174 -0.6954 9.6332 -7.2941

JOB |

Energies

Energy Value Units
SCF Done: -1008.00891412 Eh
Zero-point correction 0.521695 Eh
Thermal correction to Energy 0.547413 Eh
Thermal correction to Enthalpy 0.548357 Eh
Thermal correction to Gibbs Free Energy 0.469514 Eh
Sum of electronic and zero-point Energies -1007.487219 Eh
Sum of electronic and thermal Energies -1007.461501 Eh
Sum of electronic and thermal Enthalpies -1007.460557 Eh
Sum of electronic and thermal Free Energies -1007.539400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5610 0.1058 0.9842 1.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2333 -127.0024 -145.1272 0.7897 -10.0207 4.8663

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