GENERAL INFO

Title: 000015189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 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: -1299.82072049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1672 4.6616 0.2657 6.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7914 -174.4688 -167.0637 17.5885 2.7316 -10.2277

JOB |

Energies

Energy Value Units
SCF Done: -1299.82065968 Eh
Zero-point correction 0.353815 Eh
Thermal correction to Energy 0.379176 Eh
Thermal correction to Enthalpy 0.380120 Eh
Thermal correction to Gibbs Free Energy 0.295586 Eh
Sum of electronic and zero-point Energies -1299.466845 Eh
Sum of electronic and thermal Energies -1299.441483 Eh
Sum of electronic and thermal Enthalpies -1299.440539 Eh
Sum of electronic and thermal Free Energies -1299.525073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2947 -3.2964 0.5146 6.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6355 -164.4824 -164.2717 -25.6044 -3.3556 -7.8238

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