GENERAL INFO

Title: 000183231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 2
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: -918.578495066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0949 0.6616 -0.0001 9.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7218 -108.5335 -129.1018 9.3708 -0.0051 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -918.578504423 Eh
Zero-point correction 0.256043 Eh
Thermal correction to Energy 0.271940 Eh
Thermal correction to Enthalpy 0.272884 Eh
Thermal correction to Gibbs Free Energy 0.212566 Eh
Sum of electronic and zero-point Energies -918.322462 Eh
Sum of electronic and thermal Energies -918.306565 Eh
Sum of electronic and thermal Enthalpies -918.305621 Eh
Sum of electronic and thermal Free Energies -918.365938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0830 -0.8091 -0.0001 9.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2378 -108.8179 -129.1018 9.9607 0.0057 0.0043

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