GENERAL INFO

Title: 000162647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1156.92967707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9526 -2.3330 -1.1205 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9243 -162.6775 -150.4703 1.5269 7.4375 -7.2597

JOB |

Energies

Energy Value Units
SCF Done: -1156.92989253 Eh
Zero-point correction 0.498426 Eh
Thermal correction to Energy 0.523549 Eh
Thermal correction to Enthalpy 0.524494 Eh
Thermal correction to Gibbs Free Energy 0.445442 Eh
Sum of electronic and zero-point Energies -1156.431466 Eh
Sum of electronic and thermal Energies -1156.406343 Eh
Sum of electronic and thermal Enthalpies -1156.405399 Eh
Sum of electronic and thermal Free Energies -1156.484451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9938 2.1837 -1.3328 3.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8430 -161.2878 -152.0034 1.1198 -7.9574 7.7682

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