GENERAL INFO

Title: 000023871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1767.17410128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 4.4510 2.5240 5.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8264 -153.1505 -133.3144 -0.8847 3.2682 10.2843

JOB |

Energies

Energy Value Units
SCF Done: -1767.17409183 Eh
Zero-point correction 0.333770 Eh
Thermal correction to Energy 0.356314 Eh
Thermal correction to Enthalpy 0.357258 Eh
Thermal correction to Gibbs Free Energy 0.278811 Eh
Sum of electronic and zero-point Energies -1766.840322 Eh
Sum of electronic and thermal Energies -1766.817778 Eh
Sum of electronic and thermal Enthalpies -1766.816834 Eh
Sum of electronic and thermal Free Energies -1766.895281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4557 -4.4476 -2.4976 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8568 -149.7463 -133.9477 1.5351 -3.8073 10.7077

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