GENERAL INFO

Title: 000082648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 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: -1149.48307201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5634 -1.8595 -0.3420 3.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4452 -143.9376 -149.6202 -2.7307 1.9217 0.8718

JOB |

Energies

Energy Value Units
SCF Done: -1149.48306746 Eh
Zero-point correction 0.346642 Eh
Thermal correction to Energy 0.368822 Eh
Thermal correction to Enthalpy 0.369766 Eh
Thermal correction to Gibbs Free Energy 0.290267 Eh
Sum of electronic and zero-point Energies -1149.136426 Eh
Sum of electronic and thermal Energies -1149.114246 Eh
Sum of electronic and thermal Enthalpies -1149.113302 Eh
Sum of electronic and thermal Free Energies -1149.192800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9499 1.1826 -0.2137 3.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7956 -142.4222 -150.0310 3.5751 -1.4289 -0.4792

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