GENERAL INFO

Title: 000094391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61803
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: -928.151860938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8030 0.7400 0.8063 1.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9002 -129.1891 -137.9818 -0.0442 -0.0684 -2.9965

JOB |

Energies

Energy Value Units
SCF Done: -928.151829090 Eh
Zero-point correction 0.433314 Eh
Thermal correction to Energy 0.455122 Eh
Thermal correction to Enthalpy 0.456066 Eh
Thermal correction to Gibbs Free Energy 0.383559 Eh
Sum of electronic and zero-point Energies -927.718515 Eh
Sum of electronic and thermal Energies -927.696707 Eh
Sum of electronic and thermal Enthalpies -927.695763 Eh
Sum of electronic and thermal Free Energies -927.768270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8137 0.7588 0.7774 1.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9748 -129.3626 -137.7988 0.0518 0.0929 -3.2691

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