GENERAL INFO

Title: 000101842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -3451.15240373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0000 -1.2067 1.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9676 -134.8877 -119.4683 0.0000 0.9319 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3451.15240428 Eh
Zero-point correction 0.100809 Eh
Thermal correction to Energy 0.115102 Eh
Thermal correction to Enthalpy 0.116046 Eh
Thermal correction to Gibbs Free Energy 0.057806 Eh
Sum of electronic and zero-point Energies -3451.051595 Eh
Sum of electronic and thermal Energies -3451.037303 Eh
Sum of electronic and thermal Enthalpies -3451.036358 Eh
Sum of electronic and thermal Free Energies -3451.094599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0000 -1.2067 1.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9661 -134.8877 -119.3679 0.0000 0.8953 0.0000

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