GENERAL INFO

Title: 000032192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 1
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: -852.981660831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4404 -2.0004 -0.1325 3.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2213 -128.2754 -129.0177 13.8086 -0.9679 1.3203

JOB |

Energies

Energy Value Units
SCF Done: -852.981612187 Eh
Zero-point correction 0.427786 Eh
Thermal correction to Energy 0.448849 Eh
Thermal correction to Enthalpy 0.449793 Eh
Thermal correction to Gibbs Free Energy 0.379285 Eh
Sum of electronic and zero-point Energies -852.553826 Eh
Sum of electronic and thermal Energies -852.532763 Eh
Sum of electronic and thermal Enthalpies -852.531819 Eh
Sum of electronic and thermal Free Energies -852.602327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4037 2.0413 -0.1654 3.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5715 -128.8207 -128.9558 13.9714 0.7134 -1.4808

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