GENERAL INFO

Title: 000183185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 1
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: -923.171956355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6217 1.9921 2.0951 3.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2856 -124.1909 -143.2615 -6.3737 -4.8900 -3.4061

JOB |

Energies

Energy Value Units
SCF Done: -923.171948906 Eh
Zero-point correction 0.332623 Eh
Thermal correction to Energy 0.349920 Eh
Thermal correction to Enthalpy 0.350864 Eh
Thermal correction to Gibbs Free Energy 0.286790 Eh
Sum of electronic and zero-point Energies -922.839326 Eh
Sum of electronic and thermal Energies -922.822029 Eh
Sum of electronic and thermal Enthalpies -922.821085 Eh
Sum of electronic and thermal Free Energies -922.885158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6170 2.3066 1.7470 3.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8867 -125.3934 -141.7891 -6.8265 -3.4612 -6.1911

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