GENERAL INFO

Title: 000188149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1110.32329188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0967 -1.0256 -1.5697 2.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2469 -136.7665 -154.4597 3.3926 7.7858 3.1455

JOB |

Energies

Energy Value Units
SCF Done: -1110.32326796 Eh
Zero-point correction 0.321449 Eh
Thermal correction to Energy 0.341540 Eh
Thermal correction to Enthalpy 0.342485 Eh
Thermal correction to Gibbs Free Energy 0.272630 Eh
Sum of electronic and zero-point Energies -1110.001819 Eh
Sum of electronic and thermal Energies -1109.981728 Eh
Sum of electronic and thermal Enthalpies -1109.980783 Eh
Sum of electronic and thermal Free Energies -1110.050638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8229 1.1717 1.6334 2.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1883 -137.2907 -154.9495 0.6461 -7.0861 2.1896

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