GENERAL INFO

Title: 000137312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 5
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: -1301.00795430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5997 -6.1199 4.0019 9.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6639 -196.8927 -155.8491 -18.8928 9.6162 -0.5114

JOB |

Energies

Energy Value Units
SCF Done: -1301.00804339 Eh
Zero-point correction 0.376729 Eh
Thermal correction to Energy 0.402773 Eh
Thermal correction to Enthalpy 0.403717 Eh
Thermal correction to Gibbs Free Energy 0.318387 Eh
Sum of electronic and zero-point Energies -1300.631314 Eh
Sum of electronic and thermal Energies -1300.605270 Eh
Sum of electronic and thermal Enthalpies -1300.604326 Eh
Sum of electronic and thermal Free Energies -1300.689656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7063 -7.0828 -1.3710 9.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0384 -195.4386 -158.4431 21.9124 3.2044 15.2066

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