GENERAL INFO

Title: 000187402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 4
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: -1223.54523854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 2.3308 2.0477 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5742 -139.5448 -173.0445 -13.0030 -10.9775 -2.9380

JOB |

Energies

Energy Value Units
SCF Done: -1223.54522330 Eh
Zero-point correction 0.329899 Eh
Thermal correction to Energy 0.352827 Eh
Thermal correction to Enthalpy 0.353771 Eh
Thermal correction to Gibbs Free Energy 0.276031 Eh
Sum of electronic and zero-point Energies -1223.215324 Eh
Sum of electronic and thermal Energies -1223.192396 Eh
Sum of electronic and thermal Enthalpies -1223.191452 Eh
Sum of electronic and thermal Free Energies -1223.269192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 2.3343 -2.0414 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7860 -138.8376 -172.4832 12.8909 -11.5701 2.3866

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