GENERAL INFO

Title: 000053431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 3 O 2
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: -1994.62485689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8663 0.3693 3.2725 5.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5544 -120.6981 -123.0839 2.2148 5.3347 0.9793

JOB |

Energies

Energy Value Units
SCF Done: -1994.62506348 Eh
Zero-point correction 0.222169 Eh
Thermal correction to Energy 0.239550 Eh
Thermal correction to Enthalpy 0.240494 Eh
Thermal correction to Gibbs Free Energy 0.176267 Eh
Sum of electronic and zero-point Energies -1994.402895 Eh
Sum of electronic and thermal Energies -1994.385514 Eh
Sum of electronic and thermal Enthalpies -1994.384570 Eh
Sum of electronic and thermal Free Energies -1994.448797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8768 -0.9534 3.1360 5.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4688 -121.2655 -122.0003 1.2491 3.3761 2.1921

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