GENERAL INFO

Title: 000212061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl3O
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: -2151.43526140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4599 -4.0094 -1.8077 5.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6276 -158.1202 -151.3799 0.3835 -2.8247 -5.6631

JOB |

Energies

Energy Value Units
SCF Done: -2151.43524896 Eh
Zero-point correction 0.319319 Eh
Thermal correction to Energy 0.342054 Eh
Thermal correction to Enthalpy 0.342999 Eh
Thermal correction to Gibbs Free Energy 0.264174 Eh
Sum of electronic and zero-point Energies -2151.115930 Eh
Sum of electronic and thermal Energies -2151.093195 Eh
Sum of electronic and thermal Enthalpies -2151.092250 Eh
Sum of electronic and thermal Free Energies -2151.171075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7427 -4.1619 -0.7463 5.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6142 -159.3689 -147.9769 -4.2595 0.2351 -1.9478

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