GENERAL INFO

Title: 000265639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C33H22O4
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: -1569.50396796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1291 5.0926 -2.4218 5.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5843 -212.3762 -220.9857 8.1582 -3.4463 8.1265

JOB |

Energies

Energy Value Units
SCF Done: -1569.50401354 Eh
Zero-point correction 0.447946 Eh
Thermal correction to Energy 0.477455 Eh
Thermal correction to Enthalpy 0.478399 Eh
Thermal correction to Gibbs Free Energy 0.386160 Eh
Sum of electronic and zero-point Energies -1569.056068 Eh
Sum of electronic and thermal Energies -1569.026559 Eh
Sum of electronic and thermal Enthalpies -1569.025615 Eh
Sum of electronic and thermal Free Energies -1569.117854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3771 5.1284 -2.3182 5.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9862 -212.8993 -220.9347 7.1844 -1.3162 8.7124

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