GENERAL INFO

Title: 000022342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 2 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: -1688.67219898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2825 -4.3385 -1.1697 4.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5311 -124.6292 -126.3241 8.7763 1.6039 4.0904

JOB |

Energies

Energy Value Units
SCF Done: -1688.67225749 Eh
Zero-point correction 0.277165 Eh
Thermal correction to Energy 0.296915 Eh
Thermal correction to Enthalpy 0.297860 Eh
Thermal correction to Gibbs Free Energy 0.225969 Eh
Sum of electronic and zero-point Energies -1688.395093 Eh
Sum of electronic and thermal Energies -1688.375342 Eh
Sum of electronic and thermal Enthalpies -1688.374398 Eh
Sum of electronic and thermal Free Energies -1688.446289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8965 4.2965 -1.6037 4.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5567 -122.0745 -126.3201 5.9074 -4.8241 -3.8908

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