GENERAL INFO

Title: 000190143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 22 O 4
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: -1531.55288373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5209 -0.8990 3.4409 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4081 -192.9497 -196.3597 -9.2156 -14.0470 8.8628

JOB |

Energies

Energy Value Units
SCF Done: -1531.55286804 Eh
Zero-point correction 0.445363 Eh
Thermal correction to Energy 0.473760 Eh
Thermal correction to Enthalpy 0.474705 Eh
Thermal correction to Gibbs Free Energy 0.381904 Eh
Sum of electronic and zero-point Energies -1531.107505 Eh
Sum of electronic and thermal Energies -1531.079108 Eh
Sum of electronic and thermal Enthalpies -1531.078163 Eh
Sum of electronic and thermal Free Energies -1531.170964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5638 1.3436 -3.2735 3.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3123 -195.5408 -193.6732 7.1462 15.0559 9.0155

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