GENERAL INFO

Title: 000268728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24O4
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: -1418.52797324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6056 1.0703 -0.5527 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3997 -180.0123 -187.8756 -6.2892 -0.8786 -1.2355

JOB |

Energies

Energy Value Units
SCF Done: -1418.52803852 Eh
Zero-point correction 0.446485 Eh
Thermal correction to Energy 0.475147 Eh
Thermal correction to Enthalpy 0.476092 Eh
Thermal correction to Gibbs Free Energy 0.381027 Eh
Sum of electronic and zero-point Energies -1418.081554 Eh
Sum of electronic and thermal Energies -1418.052891 Eh
Sum of electronic and thermal Enthalpies -1418.051947 Eh
Sum of electronic and thermal Free Energies -1418.147012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5567 -1.9193 0.1860 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9796 -179.9040 -188.2106 -5.7459 0.8637 -0.3159

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