GENERAL INFO

Title: 000008429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8716
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: -2109.02415148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3564 -2.2752 -0.2726 4.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8942 -144.3633 -132.3244 -7.8964 -0.8464 -1.3698

JOB |

Energies

Energy Value Units
SCF Done: -2109.02413712 Eh
Zero-point correction 0.253625 Eh
Thermal correction to Energy 0.274865 Eh
Thermal correction to Enthalpy 0.275809 Eh
Thermal correction to Gibbs Free Energy 0.198162 Eh
Sum of electronic and zero-point Energies -2108.770512 Eh
Sum of electronic and thermal Energies -2108.749272 Eh
Sum of electronic and thermal Enthalpies -2108.748328 Eh
Sum of electronic and thermal Free Energies -2108.825975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3222 -2.3551 0.0279 4.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3723 -144.4345 -132.2055 9.3294 -0.0032 0.7934

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