GENERAL INFO

Title: 000183736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -851.782031195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5020 1.2710 0.4317 1.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1384 -123.1027 -128.0433 0.2641 -2.6821 6.1806

JOB |

Energies

Energy Value Units
SCF Done: -851.781923689 Eh
Zero-point correction 0.403193 Eh
Thermal correction to Energy 0.423580 Eh
Thermal correction to Enthalpy 0.424524 Eh
Thermal correction to Gibbs Free Energy 0.351336 Eh
Sum of electronic and zero-point Energies -851.378730 Eh
Sum of electronic and thermal Energies -851.358344 Eh
Sum of electronic and thermal Enthalpies -851.357400 Eh
Sum of electronic and thermal Free Energies -851.430588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4814 -1.3391 -0.1702 1.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8827 -119.2531 -132.0156 -1.3295 2.0388 -1.9128

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