GENERAL INFO

Title: 000108052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84624
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: -1003.24494933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4968 -0.9943 1.7030 2.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0268 -128.5866 -143.8345 0.2139 -9.3909 0.2412

JOB |

Energies

Energy Value Units
SCF Done: -1003.24497582 Eh
Zero-point correction 0.441860 Eh
Thermal correction to Energy 0.461970 Eh
Thermal correction to Enthalpy 0.462915 Eh
Thermal correction to Gibbs Free Energy 0.396016 Eh
Sum of electronic and zero-point Energies -1002.803116 Eh
Sum of electronic and thermal Energies -1002.783005 Eh
Sum of electronic and thermal Enthalpies -1002.782061 Eh
Sum of electronic and thermal Free Energies -1002.848960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5085 -1.0170 1.6790 2.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8274 -128.5558 -143.6741 0.3763 -8.9260 0.3936

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