GENERAL INFO

Title: 000040474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 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: -3678.26767870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6905 -0.0001 -0.9957 1.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6430 -161.9443 -159.7489 -0.0013 -0.0540 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -3678.26767890 Eh
Zero-point correction 0.110124 Eh
Thermal correction to Energy 0.128587 Eh
Thermal correction to Enthalpy 0.129531 Eh
Thermal correction to Gibbs Free Energy 0.059988 Eh
Sum of electronic and zero-point Energies -3678.157555 Eh
Sum of electronic and thermal Energies -3678.139092 Eh
Sum of electronic and thermal Enthalpies -3678.138148 Eh
Sum of electronic and thermal Free Energies -3678.207691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6963 0.0007 0.9916 1.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6642 -161.9443 -159.5783 -0.0002 -0.0277 0.0010

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