GENERAL INFO

Title: 000231696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139904
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: -1418.50371662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0631 -0.8511 -1.3822 2.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9141 -182.3842 -187.4089 11.7475 -4.0385 -24.3991

JOB |

Energies

Energy Value Units
SCF Done: -1418.50367367 Eh
Zero-point correction 0.447215 Eh
Thermal correction to Energy 0.475897 Eh
Thermal correction to Enthalpy 0.476842 Eh
Thermal correction to Gibbs Free Energy 0.387028 Eh
Sum of electronic and zero-point Energies -1418.056458 Eh
Sum of electronic and thermal Energies -1418.027776 Eh
Sum of electronic and thermal Enthalpies -1418.026832 Eh
Sum of electronic and thermal Free Energies -1418.116645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2970 0.1156 -1.2652 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8363 -162.5487 -198.4218 16.7490 9.4905 -16.5847

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