GENERAL INFO

Title: 000114545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -2109.03472794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1078 1.4120 1.7134 3.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3450 -133.2766 -138.0016 0.6524 3.4839 9.3557

JOB |

Energies

Energy Value Units
SCF Done: -2109.03474626 Eh
Zero-point correction 0.253855 Eh
Thermal correction to Energy 0.274927 Eh
Thermal correction to Enthalpy 0.275871 Eh
Thermal correction to Gibbs Free Energy 0.200062 Eh
Sum of electronic and zero-point Energies -2108.780891 Eh
Sum of electronic and thermal Energies -2108.759820 Eh
Sum of electronic and thermal Enthalpies -2108.758876 Eh
Sum of electronic and thermal Free Energies -2108.834684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2407 0.5368 -1.9502 3.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4364 -135.9225 -135.3795 1.5090 3.8399 -9.5311

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