GENERAL INFO

Title: 000053039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33577
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: -3678.26486768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9809 1.1128 -0.0055 2.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6435 -156.7863 -155.5177 -4.3061 0.0295 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -3678.26486011 Eh
Zero-point correction 0.110099 Eh
Thermal correction to Energy 0.127618 Eh
Thermal correction to Enthalpy 0.128562 Eh
Thermal correction to Gibbs Free Energy 0.062239 Eh
Sum of electronic and zero-point Energies -3678.154761 Eh
Sum of electronic and thermal Energies -3678.137242 Eh
Sum of electronic and thermal Enthalpies -3678.136298 Eh
Sum of electronic and thermal Free Energies -3678.202621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9510 1.1642 -0.0074 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5922 -156.3528 -155.5179 -4.3018 0.0307 0.0119

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