GENERAL INFO

Title: 000102210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1003.26961928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8427 -1.7961 -1.6638 5.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4695 -136.5959 -139.1697 7.7948 -10.1651 4.5631

JOB |

Energies

Energy Value Units
SCF Done: -1003.26961430 Eh
Zero-point correction 0.438197 Eh
Thermal correction to Energy 0.460027 Eh
Thermal correction to Enthalpy 0.460971 Eh
Thermal correction to Gibbs Free Energy 0.388646 Eh
Sum of electronic and zero-point Energies -1002.831418 Eh
Sum of electronic and thermal Energies -1002.809587 Eh
Sum of electronic and thermal Enthalpies -1002.808643 Eh
Sum of electronic and thermal Free Energies -1002.880968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8629 1.7698 1.6328 5.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3191 -136.6306 -139.1762 -7.9752 10.1993 4.5775

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