GENERAL INFO

Title: 000225958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2HCl5O
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: -2451.69017489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 -0.5256 1.1262 1.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0981 -80.7599 -79.8934 -0.9632 2.1868 -0.5153

JOB |

Energies

Energy Value Units
SCF Done: -2451.69013310 Eh
Zero-point correction 0.030322 Eh
Thermal correction to Energy 0.039910 Eh
Thermal correction to Enthalpy 0.040855 Eh
Thermal correction to Gibbs Free Energy -0.007698 Eh
Sum of electronic and zero-point Energies -2451.659811 Eh
Sum of electronic and thermal Energies -2451.650223 Eh
Sum of electronic and thermal Enthalpies -2451.649279 Eh
Sum of electronic and thermal Free Energies -2451.697831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0615 -0.0017 -1.2433 1.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0686 -80.9968 -79.7664 -0.0051 2.4118 0.0013

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