GENERAL INFO

Title: 000059215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 4 N 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: -2168.73856010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1464 1.1978 -2.5358 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1385 -97.7254 -104.6078 -0.2705 -7.8170 0.2666

JOB |

Energies

Energy Value Units
SCF Done: -2168.73861852 Eh
Zero-point correction 0.194399 Eh
Thermal correction to Energy 0.209487 Eh
Thermal correction to Enthalpy 0.210431 Eh
Thermal correction to Gibbs Free Energy 0.148693 Eh
Sum of electronic and zero-point Energies -2168.544219 Eh
Sum of electronic and thermal Energies -2168.529132 Eh
Sum of electronic and thermal Enthalpies -2168.528188 Eh
Sum of electronic and thermal Free Energies -2168.589925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8097 2.7234 -1.3341 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0065 -99.5613 -99.7521 4.3611 -3.6497 2.0616

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