GENERAL INFO

Title: 000094446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -926.948446998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2022 -2.1961 0.7978 2.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9694 -120.5345 -131.8383 1.5917 4.6136 5.4848

JOB |

Energies

Energy Value Units
SCF Done: -926.948525461 Eh
Zero-point correction 0.403801 Eh
Thermal correction to Energy 0.427730 Eh
Thermal correction to Enthalpy 0.428674 Eh
Thermal correction to Gibbs Free Energy 0.349892 Eh
Sum of electronic and zero-point Energies -926.544724 Eh
Sum of electronic and thermal Energies -926.520796 Eh
Sum of electronic and thermal Enthalpies -926.519852 Eh
Sum of electronic and thermal Free Energies -926.598633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2182 -1.8691 1.4013 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1699 -133.5921 -119.4087 2.0195 3.5587 -3.2934

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