GENERAL INFO

Title: 000188810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -920.753141513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7705 -2.2214 0.5760 2.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0604 -119.5996 -137.7310 3.3383 -2.6674 5.9042

JOB |

Energies

Energy Value Units
SCF Done: -920.753090648 Eh
Zero-point correction 0.287260 Eh
Thermal correction to Energy 0.303260 Eh
Thermal correction to Enthalpy 0.304204 Eh
Thermal correction to Gibbs Free Energy 0.244853 Eh
Sum of electronic and zero-point Energies -920.465830 Eh
Sum of electronic and thermal Energies -920.449831 Eh
Sum of electronic and thermal Enthalpies -920.448887 Eh
Sum of electronic and thermal Free Energies -920.508237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6655 2.2474 -0.6055 2.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5199 -118.8013 -137.9356 -3.3000 2.7990 5.4825

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