GENERAL INFO

Title: 000265664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O3
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: -999.604172302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7480 2.9702 -1.4208 6.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2471 -133.8371 -135.0767 -7.6823 -12.3371 4.6033

JOB |

Energies

Energy Value Units
SCF Done: -999.604129225 Eh
Zero-point correction 0.368270 Eh
Thermal correction to Energy 0.389335 Eh
Thermal correction to Enthalpy 0.390280 Eh
Thermal correction to Gibbs Free Energy 0.319700 Eh
Sum of electronic and zero-point Energies -999.235859 Eh
Sum of electronic and thermal Energies -999.214794 Eh
Sum of electronic and thermal Enthalpies -999.213850 Eh
Sum of electronic and thermal Free Energies -999.284429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8275 -2.8699 1.2978 6.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4478 -133.8548 -135.1721 7.0843 12.6715 4.8479

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