GENERAL INFO

Title: 000223860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H26O2
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: -1383.57921677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7770 1.4106 4.3921 5.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0939 -187.7659 -193.5756 -5.7851 0.0429 4.6472

JOB |

Energies

Energy Value Units
SCF Done: -1383.57922040 Eh
Zero-point correction 0.479952 Eh
Thermal correction to Energy 0.508265 Eh
Thermal correction to Enthalpy 0.509209 Eh
Thermal correction to Gibbs Free Energy 0.416541 Eh
Sum of electronic and zero-point Energies -1383.099269 Eh
Sum of electronic and thermal Energies -1383.070955 Eh
Sum of electronic and thermal Enthalpies -1383.070011 Eh
Sum of electronic and thermal Free Energies -1383.162679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7723 1.9628 4.6890 5.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2220 -188.8388 -193.3784 -5.3063 2.3791 3.4181

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