GENERAL INFO

Title: 000001406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/960
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: -1005.59295090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1194 -0.2870 2.2678 3.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6380 -140.5248 -135.6832 5.1921 -7.2157 1.6179

JOB |

Energies

Energy Value Units
SCF Done: -1005.59294576 Eh
Zero-point correction 0.473335 Eh
Thermal correction to Energy 0.501427 Eh
Thermal correction to Enthalpy 0.502371 Eh
Thermal correction to Gibbs Free Energy 0.411279 Eh
Sum of electronic and zero-point Energies -1005.119611 Eh
Sum of electronic and thermal Energies -1005.091519 Eh
Sum of electronic and thermal Enthalpies -1005.090575 Eh
Sum of electronic and thermal Free Energies -1005.181667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1179 0.3293 2.2640 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3968 -140.5607 -135.6783 5.2199 7.4439 -1.4430

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