GENERAL INFO

Title: 000186528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112522
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: -1531.55285071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3980 -0.1049 3.5457 3.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6534 -177.6297 -202.7879 11.9575 -6.7727 -6.1764

JOB |

Energies

Energy Value Units
SCF Done: -1531.55294965 Eh
Zero-point correction 0.445447 Eh
Thermal correction to Energy 0.473804 Eh
Thermal correction to Enthalpy 0.474748 Eh
Thermal correction to Gibbs Free Energy 0.382476 Eh
Sum of electronic and zero-point Energies -1531.107502 Eh
Sum of electronic and thermal Energies -1531.079145 Eh
Sum of electronic and thermal Enthalpies -1531.078201 Eh
Sum of electronic and thermal Free Energies -1531.170473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4570 -0.4408 3.4952 3.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6993 -181.3230 -199.7859 11.0100 8.9249 9.7394

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