GENERAL INFO

Title: 000222651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl3O4
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: -2336.38499024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 -0.7093 1.1703 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8319 -159.1209 -162.3171 5.0742 6.6142 5.9288

JOB |

Energies

Energy Value Units
SCF Done: -2336.38499199 Eh
Zero-point correction 0.281224 Eh
Thermal correction to Energy 0.305176 Eh
Thermal correction to Enthalpy 0.306120 Eh
Thermal correction to Gibbs Free Energy 0.220296 Eh
Sum of electronic and zero-point Energies -2336.103768 Eh
Sum of electronic and thermal Energies -2336.079816 Eh
Sum of electronic and thermal Enthalpies -2336.078872 Eh
Sum of electronic and thermal Free Energies -2336.164696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0296 1.1995 -0.6595 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1520 -162.4281 -158.1503 -6.6250 -3.8454 5.6658

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