GENERAL INFO

Title: 000043253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 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: -2076.28602901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3254 3.8781 0.0989 3.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3520 -153.8438 -135.9311 0.3701 -0.4600 -0.0308

JOB |

Energies

Energy Value Units
SCF Done: -2076.28601767 Eh
Zero-point correction 0.313708 Eh
Thermal correction to Energy 0.336000 Eh
Thermal correction to Enthalpy 0.336944 Eh
Thermal correction to Gibbs Free Energy 0.261033 Eh
Sum of electronic and zero-point Energies -2075.972310 Eh
Sum of electronic and thermal Energies -2075.950018 Eh
Sum of electronic and thermal Enthalpies -2075.949074 Eh
Sum of electronic and thermal Free Energies -2076.024984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5199 -3.8141 -0.5804 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3514 -149.4475 -136.4523 0.8778 0.5485 -2.6493

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