GENERAL INFO

Title: 000014554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 5 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: -2681.22956216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6375 0.5855 -1.6329 3.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3099 -114.7271 -115.0953 -6.3817 4.1503 0.6397

JOB |

Energies

Energy Value Units
SCF Done: -2681.22958649 Eh
Zero-point correction 0.087639 Eh
Thermal correction to Energy 0.101691 Eh
Thermal correction to Enthalpy 0.102636 Eh
Thermal correction to Gibbs Free Energy 0.043524 Eh
Sum of electronic and zero-point Energies -2681.141948 Eh
Sum of electronic and thermal Energies -2681.127895 Eh
Sum of electronic and thermal Enthalpies -2681.126951 Eh
Sum of electronic and thermal Free Energies -2681.186063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5936 -0.7251 1.6469 3.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6436 -115.2672 -115.3012 7.1019 -4.0004 1.1067

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