GENERAL INFO

Title: 000066428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 2
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: -928.133757568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5270 -0.2733 1.5190 2.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0784 -127.5425 -137.1665 14.1300 4.7218 -2.9138

JOB |

Energies

Energy Value Units
SCF Done: -928.133775742 Eh
Zero-point correction 0.434898 Eh
Thermal correction to Energy 0.455640 Eh
Thermal correction to Enthalpy 0.456584 Eh
Thermal correction to Gibbs Free Energy 0.387598 Eh
Sum of electronic and zero-point Energies -927.698878 Eh
Sum of electronic and thermal Energies -927.678136 Eh
Sum of electronic and thermal Enthalpies -927.677192 Eh
Sum of electronic and thermal Free Energies -927.746178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5285 -0.3194 -1.5081 2.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4426 -127.4691 -137.3138 -14.0318 4.8639 2.6946

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