GENERAL INFO

Title: 000251050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5HCl9
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: -4330.56403959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2952 0.7456 -0.3807 0.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2183 -143.8741 -140.2138 1.2455 0.6729 -1.8172

JOB |

Energies

Energy Value Units
SCF Done: -4330.56405152 Eh
Zero-point correction 0.048135 Eh
Thermal correction to Energy 0.064941 Eh
Thermal correction to Enthalpy 0.065885 Eh
Thermal correction to Gibbs Free Energy 0.001419 Eh
Sum of electronic and zero-point Energies -4330.515917 Eh
Sum of electronic and thermal Energies -4330.499111 Eh
Sum of electronic and thermal Enthalpies -4330.498166 Eh
Sum of electronic and thermal Free Energies -4330.562632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3087 -0.7533 0.3534 0.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0615 -143.7622 -140.4056 -1.1894 -0.7094 -2.0745

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