GENERAL INFO

Title: 000156677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 O 3
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: -1109.10796086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 -3.4997 -0.8032 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7344 -140.7303 -155.2633 6.6843 -1.5061 0.7901

JOB |

Energies

Energy Value Units
SCF Done: -1109.10797388 Eh
Zero-point correction 0.299849 Eh
Thermal correction to Energy 0.319490 Eh
Thermal correction to Enthalpy 0.320434 Eh
Thermal correction to Gibbs Free Energy 0.251209 Eh
Sum of electronic and zero-point Energies -1108.808125 Eh
Sum of electronic and thermal Energies -1108.788484 Eh
Sum of electronic and thermal Enthalpies -1108.787540 Eh
Sum of electronic and thermal Free Energies -1108.856765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0243 -3.4525 -0.9081 3.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6360 -141.6136 -155.3154 5.5888 -1.3067 0.9900

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