GENERAL INFO

Title: 000268709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H22O4
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: -1531.52711609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 3.4629 0.0006 3.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9674 -203.3255 -197.7605 0.0549 1.0228 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1531.52711006 Eh
Zero-point correction 0.440894 Eh
Thermal correction to Energy 0.471235 Eh
Thermal correction to Enthalpy 0.472179 Eh
Thermal correction to Gibbs Free Energy 0.376673 Eh
Sum of electronic and zero-point Energies -1531.086216 Eh
Sum of electronic and thermal Energies -1531.055875 Eh
Sum of electronic and thermal Enthalpies -1531.054931 Eh
Sum of electronic and thermal Free Energies -1531.150437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 3.4625 0.0005 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9313 -202.8997 -197.7968 -0.0021 0.4972 0.0008

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