GENERAL INFO

Title: 000096317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 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: -1456.33925663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4870 4.7158 -2.8017 5.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3793 -211.3875 -187.7539 -10.5303 -4.5484 16.3151

JOB |

Energies

Energy Value Units
SCF Done: -1456.33918895 Eh
Zero-point correction 0.437980 Eh
Thermal correction to Energy 0.466236 Eh
Thermal correction to Enthalpy 0.467180 Eh
Thermal correction to Gibbs Free Energy 0.375681 Eh
Sum of electronic and zero-point Energies -1455.901209 Eh
Sum of electronic and thermal Energies -1455.872953 Eh
Sum of electronic and thermal Enthalpies -1455.872009 Eh
Sum of electronic and thermal Free Energies -1455.963508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5800 4.1806 -3.5133 5.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7948 -205.0397 -193.6104 -11.4565 -2.4337 19.2530

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