GENERAL INFO

Title: 000183746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113120
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: -926.908862056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1431 1.2652 -0.2326 1.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2643 -135.3763 -122.6929 -8.9555 8.1729 -6.0116

JOB |

Energies

Energy Value Units
SCF Done: -926.908800878 Eh
Zero-point correction 0.407758 Eh
Thermal correction to Energy 0.429753 Eh
Thermal correction to Enthalpy 0.430698 Eh
Thermal correction to Gibbs Free Energy 0.354052 Eh
Sum of electronic and zero-point Energies -926.501043 Eh
Sum of electronic and thermal Energies -926.479048 Eh
Sum of electronic and thermal Enthalpies -926.478103 Eh
Sum of electronic and thermal Free Energies -926.554749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1500 1.1548 -0.5655 1.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1477 -125.3346 -132.9963 12.1622 1.2646 7.9836

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