GENERAL INFO

Title: 000190115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 Cl 2 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: -2032.54166862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4605 -2.8046 3.6743 4.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1528 -182.5945 -169.4186 -11.6420 12.1175 -3.2449

JOB |

Energies

Energy Value Units
SCF Done: -2032.54165328 Eh
Zero-point correction 0.365216 Eh
Thermal correction to Energy 0.392203 Eh
Thermal correction to Enthalpy 0.393148 Eh
Thermal correction to Gibbs Free Energy 0.303340 Eh
Sum of electronic and zero-point Energies -2032.176437 Eh
Sum of electronic and thermal Energies -2032.149450 Eh
Sum of electronic and thermal Enthalpies -2032.148506 Eh
Sum of electronic and thermal Free Energies -2032.238314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4858 -3.7030 -2.7521 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6116 -175.6685 -172.7045 14.5397 5.3381 7.2199

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