GENERAL INFO

Title: 000237566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144427
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: -999.699652049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0158 -1.4197 2.2545 2.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5807 -115.7645 -133.3927 -3.0041 -5.2307 8.4037

JOB |

Energies

Energy Value Units
SCF Done: -999.699579787 Eh
Zero-point correction 0.365327 Eh
Thermal correction to Energy 0.389125 Eh
Thermal correction to Enthalpy 0.390070 Eh
Thermal correction to Gibbs Free Energy 0.304882 Eh
Sum of electronic and zero-point Energies -999.334253 Eh
Sum of electronic and thermal Energies -999.310454 Eh
Sum of electronic and thermal Enthalpies -999.309510 Eh
Sum of electronic and thermal Free Energies -999.394698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3339 1.6384 2.3096 2.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4139 -126.8191 -134.6037 -6.9823 8.5733 -0.0165

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