GENERAL INFO

Title: 000055395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 5 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: -2602.93072051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9955 -0.8208 -2.0433 2.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2913 -95.7621 -93.2670 0.7841 -5.4619 4.2340

JOB |

Energies

Energy Value Units
SCF Done: -2602.93068608 Eh
Zero-point correction 0.044940 Eh
Thermal correction to Energy 0.057305 Eh
Thermal correction to Enthalpy 0.058249 Eh
Thermal correction to Gibbs Free Energy 0.004130 Eh
Sum of electronic and zero-point Energies -2602.885746 Eh
Sum of electronic and thermal Energies -2602.873381 Eh
Sum of electronic and thermal Enthalpies -2602.872437 Eh
Sum of electronic and thermal Free Energies -2602.926556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3074 -0.8068 -1.8657 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1129 -94.7510 -93.2049 1.3513 -4.4200 5.8207

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