GENERAL INFO

Title: 000169660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 4 N 1 O 1
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: -2046.38793450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8270 2.5140 1.9075 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8402 -74.1081 -73.3184 -3.5777 -2.6665 -1.3076

JOB |

Energies

Energy Value Units
SCF Done: -2046.38784034 Eh
Zero-point correction 0.033718 Eh
Thermal correction to Energy 0.042987 Eh
Thermal correction to Enthalpy 0.043931 Eh
Thermal correction to Gibbs Free Energy -0.004783 Eh
Sum of electronic and zero-point Energies -2046.354122 Eh
Sum of electronic and thermal Energies -2046.344854 Eh
Sum of electronic and thermal Enthalpies -2046.343910 Eh
Sum of electronic and thermal Free Energies -2046.392623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9255 3.1281 -0.0020 3.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2784 -75.9320 -72.3466 -4.7205 -0.0237 -0.0184

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