GENERAL INFO

Title: 000295529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O5
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: -1222.50513427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8000 -2.8686 0.3437 3.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3251 -152.0195 -158.2970 20.6963 -0.6571 -13.6862

JOB |

Energies

Energy Value Units
SCF Done: -1222.50512424 Eh
Zero-point correction 0.321283 Eh
Thermal correction to Energy 0.344412 Eh
Thermal correction to Enthalpy 0.345357 Eh
Thermal correction to Gibbs Free Energy 0.269103 Eh
Sum of electronic and zero-point Energies -1222.183841 Eh
Sum of electronic and thermal Energies -1222.160712 Eh
Sum of electronic and thermal Enthalpies -1222.159768 Eh
Sum of electronic and thermal Free Energies -1222.236021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8305 2.8607 0.2287 3.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0626 -150.6984 -159.2937 20.3186 -0.2022 13.5551

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