GENERAL INFO

Title: 000066432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39463
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: -928.116961368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5370 -0.3370 -1.3255 1.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1839 -130.3249 -133.8310 -17.1033 -4.1960 -2.1758

JOB |

Energies

Energy Value Units
SCF Done: -928.116984281 Eh
Zero-point correction 0.435822 Eh
Thermal correction to Energy 0.456446 Eh
Thermal correction to Enthalpy 0.457390 Eh
Thermal correction to Gibbs Free Energy 0.388135 Eh
Sum of electronic and zero-point Energies -927.681162 Eh
Sum of electronic and thermal Energies -927.660538 Eh
Sum of electronic and thermal Enthalpies -927.659594 Eh
Sum of electronic and thermal Free Energies -927.728850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5403 0.3356 -1.3245 1.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8564 -130.7685 -133.7847 -16.9544 3.9676 2.1761

Report data Creative Commons License
This HTML file Creative Commons License