GENERAL INFO

Title: 000040500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25599
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: -3678.26264968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5829 -0.0002 -0.3046 1.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3473 -159.8941 -156.7966 0.0026 6.9526 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -3678.26263980 Eh
Zero-point correction 0.110298 Eh
Thermal correction to Energy 0.128703 Eh
Thermal correction to Enthalpy 0.129647 Eh
Thermal correction to Gibbs Free Energy 0.060223 Eh
Sum of electronic and zero-point Energies -3678.152342 Eh
Sum of electronic and thermal Energies -3678.133937 Eh
Sum of electronic and thermal Enthalpies -3678.132993 Eh
Sum of electronic and thermal Free Energies -3678.202416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5693 -0.0001 0.3683 1.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9680 -159.8941 -156.2004 -0.0015 7.3530 -0.0005

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