GENERAL INFO

Title: 000155526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -994.702091965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9997 1.5779 0.0035 9.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4797 -117.2689 -143.2354 -8.7394 -0.0249 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -994.702093188 Eh
Zero-point correction 0.267891 Eh
Thermal correction to Energy 0.284935 Eh
Thermal correction to Enthalpy 0.285879 Eh
Thermal correction to Gibbs Free Energy 0.222730 Eh
Sum of electronic and zero-point Energies -994.434203 Eh
Sum of electronic and thermal Energies -994.417159 Eh
Sum of electronic and thermal Enthalpies -994.416214 Eh
Sum of electronic and thermal Free Energies -994.479363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9959 1.5993 0.0035 9.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8583 -117.3047 -143.2353 -8.8043 -0.0251 -0.0026

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