GENERAL INFO

Title: 000246639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151580
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: -999.705763642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 2.1731 0.6769 2.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2788 -127.6179 -136.4336 -2.3066 3.6714 0.4838

JOB |

Energies

Energy Value Units
SCF Done: -999.705819939 Eh
Zero-point correction 0.363792 Eh
Thermal correction to Energy 0.387323 Eh
Thermal correction to Enthalpy 0.388267 Eh
Thermal correction to Gibbs Free Energy 0.311044 Eh
Sum of electronic and zero-point Energies -999.342028 Eh
Sum of electronic and thermal Energies -999.318497 Eh
Sum of electronic and thermal Enthalpies -999.317553 Eh
Sum of electronic and thermal Free Energies -999.394776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0421 2.2068 -0.5737 2.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1373 -127.3680 -136.6256 2.6181 2.5807 -0.3278

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