GENERAL INFO

Title: 000183860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113089
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: -1005.61409139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2914 -2.0306 -1.6255 3.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0094 -144.3252 -139.4662 -4.8130 -11.4389 -4.9586

JOB |

Energies

Energy Value Units
SCF Done: -1005.61411201 Eh
Zero-point correction 0.484585 Eh
Thermal correction to Energy 0.506720 Eh
Thermal correction to Enthalpy 0.507664 Eh
Thermal correction to Gibbs Free Energy 0.437598 Eh
Sum of electronic and zero-point Energies -1005.129527 Eh
Sum of electronic and thermal Energies -1005.107392 Eh
Sum of electronic and thermal Enthalpies -1005.106448 Eh
Sum of electronic and thermal Free Energies -1005.176514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2913 2.0022 -1.6605 3.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6530 -144.0151 -139.6416 -4.7423 11.7470 4.9522

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