GENERAL INFO

Title: 000198600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 O 2
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: -1457.63720031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0939 0.3901 0.1562 4.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6233 -140.6851 -144.5707 -3.4260 -1.1070 -7.5914

JOB |

Energies

Energy Value Units
SCF Done: -1457.63723078 Eh
Zero-point correction 0.323249 Eh
Thermal correction to Energy 0.344050 Eh
Thermal correction to Enthalpy 0.344994 Eh
Thermal correction to Gibbs Free Energy 0.271201 Eh
Sum of electronic and zero-point Energies -1457.313981 Eh
Sum of electronic and thermal Energies -1457.293181 Eh
Sum of electronic and thermal Enthalpies -1457.292237 Eh
Sum of electronic and thermal Free Energies -1457.366030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0783 -0.5418 -0.1036 4.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6877 -139.5879 -145.9462 4.2289 0.8145 -7.0447

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