GENERAL INFO

Title: 000055068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 7
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: -3372.57571382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1324 -1.6778 0.0574 1.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0638 -107.9717 -111.4328 0.7835 -0.0306 -0.1208

JOB |

Energies

Energy Value Units
SCF Done: -3372.57572203 Eh
Zero-point correction 0.040169 Eh
Thermal correction to Energy 0.053210 Eh
Thermal correction to Enthalpy 0.054154 Eh
Thermal correction to Gibbs Free Energy -0.001328 Eh
Sum of electronic and zero-point Energies -3372.535553 Eh
Sum of electronic and thermal Energies -3372.522512 Eh
Sum of electronic and thermal Enthalpies -3372.521568 Eh
Sum of electronic and thermal Free Energies -3372.577050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1544 1.6770 0.0030 1.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0800 -107.6527 -111.4371 -0.6603 -0.0068 0.0002

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