GENERAL INFO

Title: 000293629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O3
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: -1037.75460083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1569 -0.8693 2.4954 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2659 -160.2812 -136.1825 10.9771 6.3727 -9.6851

JOB |

Energies

Energy Value Units
SCF Done: -1037.75460430 Eh
Zero-point correction 0.371261 Eh
Thermal correction to Energy 0.395095 Eh
Thermal correction to Enthalpy 0.396039 Eh
Thermal correction to Gibbs Free Energy 0.315844 Eh
Sum of electronic and zero-point Energies -1037.383343 Eh
Sum of electronic and thermal Energies -1037.359509 Eh
Sum of electronic and thermal Enthalpies -1037.358565 Eh
Sum of electronic and thermal Free Energies -1037.438760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5483 -1.2373 -2.5479 2.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9400 -144.3212 -135.5373 17.2925 -6.8587 9.4607

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