GENERAL INFO

Title: 000188579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 O 3
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: -1071.05313690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1647 -2.0498 -1.3736 2.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2123 -135.6917 -147.5929 -1.1713 -2.6918 -4.7894

JOB |

Energies

Energy Value Units
SCF Done: -1071.05309065 Eh
Zero-point correction 0.295225 Eh
Thermal correction to Energy 0.313474 Eh
Thermal correction to Enthalpy 0.314418 Eh
Thermal correction to Gibbs Free Energy 0.250550 Eh
Sum of electronic and zero-point Energies -1070.757866 Eh
Sum of electronic and thermal Energies -1070.739617 Eh
Sum of electronic and thermal Enthalpies -1070.738672 Eh
Sum of electronic and thermal Free Energies -1070.802541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2319 -2.0597 1.3487 2.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2218 -135.3466 -147.5877 1.5893 -2.3339 4.7686

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