GENERAL INFO

Title: 000160794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 4
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: -1118.85272639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 2.1421 1.6897 2.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6833 -144.9368 -150.1832 -5.5384 15.0631 0.6640

JOB |

Energies

Energy Value Units
SCF Done: -1118.85274459 Eh
Zero-point correction 0.493819 Eh
Thermal correction to Energy 0.518159 Eh
Thermal correction to Enthalpy 0.519103 Eh
Thermal correction to Gibbs Free Energy 0.442401 Eh
Sum of electronic and zero-point Energies -1118.358926 Eh
Sum of electronic and thermal Energies -1118.334585 Eh
Sum of electronic and thermal Enthalpies -1118.333641 Eh
Sum of electronic and thermal Free Energies -1118.410343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.2103 1.5995 2.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2537 -144.9430 -150.5881 -5.3197 16.5772 0.6712

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