GENERAL INFO

Title: 000286674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O3
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: -1112.65480233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1496 2.5710 -3.2716 4.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6035 -147.0432 -151.7197 9.8715 -0.0444 2.8291

JOB |

Energies

Energy Value Units
SCF Done: -1112.65469496 Eh
Zero-point correction 0.363094 Eh
Thermal correction to Energy 0.386102 Eh
Thermal correction to Enthalpy 0.387046 Eh
Thermal correction to Gibbs Free Energy 0.306279 Eh
Sum of electronic and zero-point Energies -1112.291601 Eh
Sum of electronic and thermal Energies -1112.268593 Eh
Sum of electronic and thermal Enthalpies -1112.267649 Eh
Sum of electronic and thermal Free Energies -1112.348416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 3.0246 -2.8610 4.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0252 -148.2663 -151.0432 8.9100 1.5917 3.3509

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