GENERAL INFO

Title: 000181378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 1
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: -852.905164999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0835 3.1515 0.3555 4.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9373 -139.2470 -126.4222 -1.1580 -2.7132 -1.7079

JOB |

Energies

Energy Value Units
SCF Done: -852.905151475 Eh
Zero-point correction 0.426831 Eh
Thermal correction to Energy 0.447457 Eh
Thermal correction to Enthalpy 0.448401 Eh
Thermal correction to Gibbs Free Energy 0.378810 Eh
Sum of electronic and zero-point Energies -852.478320 Eh
Sum of electronic and thermal Energies -852.457695 Eh
Sum of electronic and thermal Enthalpies -852.456751 Eh
Sum of electronic and thermal Free Energies -852.526342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1552 -3.0875 -0.2738 4.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5682 -139.4789 -126.3369 1.5760 2.6553 -1.2787

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