GENERAL INFO

Title: 000102641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 3
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: -999.699876033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5968 -1.9686 -2.8166 3.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4730 -134.4079 -131.5738 -0.5526 0.8069 -3.0804

JOB |

Energies

Energy Value Units
SCF Done: -999.699822746 Eh
Zero-point correction 0.366804 Eh
Thermal correction to Energy 0.389716 Eh
Thermal correction to Enthalpy 0.390660 Eh
Thermal correction to Gibbs Free Energy 0.309089 Eh
Sum of electronic and zero-point Energies -999.333019 Eh
Sum of electronic and thermal Energies -999.310107 Eh
Sum of electronic and thermal Enthalpies -999.309162 Eh
Sum of electronic and thermal Free Energies -999.390734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6113 -2.5666 2.2806 3.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2989 -135.5474 -131.3605 -0.3154 0.5641 2.6105

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