GENERAL INFO

Title: 000152186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 O 1
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: -919.600421992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4014 -1.1643 0.0003 1.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6181 -102.5522 -140.4245 2.9204 -0.0003 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -919.600435473 Eh
Zero-point correction 0.265753 Eh
Thermal correction to Energy 0.280921 Eh
Thermal correction to Enthalpy 0.281865 Eh
Thermal correction to Gibbs Free Energy 0.224438 Eh
Sum of electronic and zero-point Energies -919.334683 Eh
Sum of electronic and thermal Energies -919.319515 Eh
Sum of electronic and thermal Enthalpies -919.318571 Eh
Sum of electronic and thermal Free Energies -919.375998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3810 -1.1710 0.0003 1.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4807 -102.7514 -140.4242 3.2355 -0.0003 0.0027

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