GENERAL INFO

Title: 000190142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116620
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: -1531.53625162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5150 -1.7127 3.5470 4.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1620 -175.5552 -204.1814 8.0755 -3.9701 1.4093

JOB |

Energies

Energy Value Units
SCF Done: -1531.53622294 Eh
Zero-point correction 0.444933 Eh
Thermal correction to Energy 0.473376 Eh
Thermal correction to Enthalpy 0.474320 Eh
Thermal correction to Gibbs Free Energy 0.381387 Eh
Sum of electronic and zero-point Energies -1531.091290 Eh
Sum of electronic and thermal Energies -1531.062847 Eh
Sum of electronic and thermal Enthalpies -1531.061903 Eh
Sum of electronic and thermal Free Energies -1531.154836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7760 0.6761 3.7679 4.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0994 -174.0774 -203.4021 2.4492 4.3030 5.0602

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