GENERAL INFO

Title: 000254563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24O2
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: -1268.25162058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2359 -0.3225 -0.4753 2.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3335 -149.7754 -176.6930 1.9163 -1.4659 -8.6010

JOB |

Energies

Energy Value Units
SCF Done: -1268.25162616 Eh
Zero-point correction 0.439980 Eh
Thermal correction to Energy 0.466331 Eh
Thermal correction to Enthalpy 0.467275 Eh
Thermal correction to Gibbs Free Energy 0.378702 Eh
Sum of electronic and zero-point Energies -1267.811646 Eh
Sum of electronic and thermal Energies -1267.785295 Eh
Sum of electronic and thermal Enthalpies -1267.784351 Eh
Sum of electronic and thermal Free Energies -1267.872924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6965 -2.1443 -0.4938 2.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7144 -163.2153 -175.9349 -8.2528 8.0415 -5.6436

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