GENERAL INFO

Title: 000207970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 2
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: -1038.71051763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1456 -0.6366 -3.6279 4.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8882 -140.2611 -136.4163 -2.1359 -12.0498 -2.9974

JOB |

Energies

Energy Value Units
SCF Done: -1038.71043323 Eh
Zero-point correction 0.381799 Eh
Thermal correction to Energy 0.404384 Eh
Thermal correction to Enthalpy 0.405328 Eh
Thermal correction to Gibbs Free Energy 0.327142 Eh
Sum of electronic and zero-point Energies -1038.328634 Eh
Sum of electronic and thermal Energies -1038.306050 Eh
Sum of electronic and thermal Enthalpies -1038.305105 Eh
Sum of electronic and thermal Free Energies -1038.383292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6870 1.1883 -3.7295 4.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8302 -139.1877 -135.6255 -0.7850 12.1866 -1.0119

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