GENERAL INFO

Title: 000147343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 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: -1069.76204752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0633 -3.6064 -0.3751 3.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4055 -133.8368 -150.5424 1.0971 1.1162 -1.9935

JOB |

Energies

Energy Value Units
SCF Done: -1069.76204606 Eh
Zero-point correction 0.270015 Eh
Thermal correction to Energy 0.288432 Eh
Thermal correction to Enthalpy 0.289376 Eh
Thermal correction to Gibbs Free Energy 0.223810 Eh
Sum of electronic and zero-point Energies -1069.492031 Eh
Sum of electronic and thermal Energies -1069.473614 Eh
Sum of electronic and thermal Enthalpies -1069.472670 Eh
Sum of electronic and thermal Free Energies -1069.538236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0344 3.6061 -0.3824 3.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3726 -133.6408 -150.5782 0.6489 -0.6887 2.0279

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