GENERAL INFO

Title: 000254630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157158
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: -999.658222953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2127 1.8467 2.3695 3.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0439 -133.7002 -134.9728 14.4869 -8.8780 -2.9017

JOB |

Energies

Energy Value Units
SCF Done: -999.658144978 Eh
Zero-point correction 0.366203 Eh
Thermal correction to Energy 0.387754 Eh
Thermal correction to Enthalpy 0.388698 Eh
Thermal correction to Gibbs Free Energy 0.317018 Eh
Sum of electronic and zero-point Energies -999.291942 Eh
Sum of electronic and thermal Energies -999.270391 Eh
Sum of electronic and thermal Enthalpies -999.269447 Eh
Sum of electronic and thermal Free Energies -999.341127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2402 -1.3446 2.6737 3.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9932 -132.6363 -136.2647 16.0295 5.4679 2.3311

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