GENERAL INFO

Title: 000252728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H22O4
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: -1417.39061276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6098 -0.7897 -0.6631 1.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0826 -174.7304 -183.4793 15.7027 4.5795 -4.9985

JOB |

Energies

Energy Value Units
SCF Done: -1417.39049585 Eh
Zero-point correction 0.427866 Eh
Thermal correction to Energy 0.454826 Eh
Thermal correction to Enthalpy 0.455770 Eh
Thermal correction to Gibbs Free Energy 0.368914 Eh
Sum of electronic and zero-point Energies -1416.962630 Eh
Sum of electronic and thermal Energies -1416.935670 Eh
Sum of electronic and thermal Enthalpies -1416.934725 Eh
Sum of electronic and thermal Free Energies -1417.021582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1392 -1.2808 0.8466 1.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3483 -184.9226 -184.5637 -12.0484 1.5161 7.4423

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