GENERAL INFO

Title: 000188858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117486
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: -1110.30219239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2946 -2.3838 3.5291 4.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8856 -152.1069 -149.1350 -1.8844 -11.4380 15.4109

JOB |

Energies

Energy Value Units
SCF Done: -1110.30216074 Eh
Zero-point correction 0.321782 Eh
Thermal correction to Energy 0.342008 Eh
Thermal correction to Enthalpy 0.342953 Eh
Thermal correction to Gibbs Free Energy 0.270904 Eh
Sum of electronic and zero-point Energies -1109.980378 Eh
Sum of electronic and thermal Energies -1109.960152 Eh
Sum of electronic and thermal Enthalpies -1109.959208 Eh
Sum of electronic and thermal Free Energies -1110.031257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 -4.2140 -0.5668 4.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4646 -165.5973 -135.1073 -7.7948 -9.3244 3.5842

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