GENERAL INFO

Title: 000055007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -957.650185603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.2422 0.0013 4.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9588 -135.3888 -144.5982 -0.0001 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -957.650185604 Eh
Zero-point correction 0.271961 Eh
Thermal correction to Energy 0.287782 Eh
Thermal correction to Enthalpy 0.288726 Eh
Thermal correction to Gibbs Free Energy 0.229306 Eh
Sum of electronic and zero-point Energies -957.378225 Eh
Sum of electronic and thermal Energies -957.362404 Eh
Sum of electronic and thermal Enthalpies -957.361460 Eh
Sum of electronic and thermal Free Energies -957.420880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.2422 0.0013 4.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9588 -135.3290 -144.5982 0.0000 0.0004 -0.0015

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