GENERAL INFO

Title: 000070788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 5 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: -2584.06499662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9847 1.8157 0.0006 2.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5921 -106.0611 -103.7487 0.2547 -0.0040 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2584.06498944 Eh
Zero-point correction 0.065716 Eh
Thermal correction to Energy 0.076830 Eh
Thermal correction to Enthalpy 0.077774 Eh
Thermal correction to Gibbs Free Energy 0.027058 Eh
Sum of electronic and zero-point Energies -2583.999274 Eh
Sum of electronic and thermal Energies -2583.988160 Eh
Sum of electronic and thermal Enthalpies -2583.987215 Eh
Sum of electronic and thermal Free Energies -2584.037931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9530 -1.8497 -0.0013 2.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6254 -106.1200 -103.7488 -0.2326 0.0030 -0.0010

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