GENERAL INFO

Title: 000190118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 3 O 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: -2223.16152222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9902 -0.0238 0.4503 4.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7243 -152.4102 -147.5752 -1.7358 -1.7758 7.5896

JOB |

Energies

Energy Value Units
SCF Done: -2223.16141901 Eh
Zero-point correction 0.271208 Eh
Thermal correction to Energy 0.293481 Eh
Thermal correction to Enthalpy 0.294425 Eh
Thermal correction to Gibbs Free Energy 0.216423 Eh
Sum of electronic and zero-point Energies -2222.890211 Eh
Sum of electronic and thermal Energies -2222.867938 Eh
Sum of electronic and thermal Enthalpies -2222.866994 Eh
Sum of electronic and thermal Free Energies -2222.944996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7397 -1.4643 0.0299 4.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3595 -155.7204 -142.4431 -5.3477 2.7780 -1.4446

Report data Creative Commons License
This HTML file Creative Commons License