GENERAL INFO

Title: 000157050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.09737581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6639 0.7682 -0.9198 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6148 -138.0205 -138.9748 20.2211 6.5690 -1.0746

JOB |

Energies

Energy Value Units
SCF Done: -1002.09732955 Eh
Zero-point correction 0.416235 Eh
Thermal correction to Energy 0.437797 Eh
Thermal correction to Enthalpy 0.438741 Eh
Thermal correction to Gibbs Free Energy 0.365815 Eh
Sum of electronic and zero-point Energies -1001.681095 Eh
Sum of electronic and thermal Energies -1001.659532 Eh
Sum of electronic and thermal Enthalpies -1001.658588 Eh
Sum of electronic and thermal Free Energies -1001.731515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6756 0.7141 -0.9420 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2523 -136.6793 -138.7791 20.6497 6.7141 -0.6680

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