GENERAL INFO

Title: 000233555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18O3
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: -1111.46790379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3765 -1.1928 -5.7869 7.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9805 -132.3025 -162.9218 1.8478 10.2160 -1.6351

JOB |

Energies

Energy Value Units
SCF Done: -1111.46793036 Eh
Zero-point correction 0.343178 Eh
Thermal correction to Energy 0.364567 Eh
Thermal correction to Enthalpy 0.365512 Eh
Thermal correction to Gibbs Free Energy 0.288572 Eh
Sum of electronic and zero-point Energies -1111.124753 Eh
Sum of electronic and thermal Energies -1111.103363 Eh
Sum of electronic and thermal Enthalpies -1111.102419 Eh
Sum of electronic and thermal Free Energies -1111.179359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6540 3.5377 -5.4444 7.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0480 -135.7540 -161.3217 -4.4525 7.7111 9.3137

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