GENERAL INFO

Title: 000134799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.040833815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0907 -0.5078 0.1105 0.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6916 -126.0148 -130.0951 12.9688 -11.9142 -1.8199

JOB |

Energies

Energy Value Units
SCF Done: -928.040849663 Eh
Zero-point correction 0.432704 Eh
Thermal correction to Energy 0.453864 Eh
Thermal correction to Enthalpy 0.454808 Eh
Thermal correction to Gibbs Free Energy 0.385121 Eh
Sum of electronic and zero-point Energies -927.608145 Eh
Sum of electronic and thermal Energies -927.586986 Eh
Sum of electronic and thermal Enthalpies -927.586041 Eh
Sum of electronic and thermal Free Energies -927.655729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0938 0.5089 -0.1026 0.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1123 -125.8854 -129.8021 -12.9615 11.3606 -1.9782

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