GENERAL INFO

Title: 000182190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 O 4
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: -1145.01175207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0228 1.4165 -0.0094 3.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5934 -143.7085 -153.9973 -5.0496 -0.6007 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -1145.01175086 Eh
Zero-point correction 0.275067 Eh
Thermal correction to Energy 0.294673 Eh
Thermal correction to Enthalpy 0.295617 Eh
Thermal correction to Gibbs Free Energy 0.226559 Eh
Sum of electronic and zero-point Energies -1144.736684 Eh
Sum of electronic and thermal Energies -1144.717078 Eh
Sum of electronic and thermal Enthalpies -1144.716134 Eh
Sum of electronic and thermal Free Energies -1144.785192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0116 1.4403 0.0012 3.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5189 -143.7970 -154.0024 -4.7711 0.0947 -0.0092

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