GENERAL INFO

Title: 000137197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 O 3
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: -1304.13422404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1929 -0.2499 2.9670 2.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8891 -164.0926 -169.8251 -0.5207 -0.0634 -2.5958

JOB |

Energies

Energy Value Units
SCF Done: -1304.13413595 Eh
Zero-point correction 0.414564 Eh
Thermal correction to Energy 0.440263 Eh
Thermal correction to Enthalpy 0.441207 Eh
Thermal correction to Gibbs Free Energy 0.352521 Eh
Sum of electronic and zero-point Energies -1303.719572 Eh
Sum of electronic and thermal Energies -1303.693873 Eh
Sum of electronic and thermal Enthalpies -1303.692929 Eh
Sum of electronic and thermal Free Energies -1303.781615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 0.4172 2.9539 2.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8195 -163.7367 -169.8546 -0.2979 -0.6468 2.7624

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