GENERAL INFO

Title: 000135007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70194
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: -926.871559234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7766 -7.2037 0.7645 8.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7673 -141.3553 -135.1876 3.3567 -12.5380 -3.2401

JOB |

Energies

Energy Value Units
SCF Done: -926.871537028 Eh
Zero-point correction 0.402717 Eh
Thermal correction to Energy 0.427277 Eh
Thermal correction to Enthalpy 0.428221 Eh
Thermal correction to Gibbs Free Energy 0.347211 Eh
Sum of electronic and zero-point Energies -926.468820 Eh
Sum of electronic and thermal Energies -926.444260 Eh
Sum of electronic and thermal Enthalpies -926.443316 Eh
Sum of electronic and thermal Free Energies -926.524326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7848 -7.2130 -0.6207 8.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9265 -141.7184 -135.5799 -4.0629 -13.0620 3.2333

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