GENERAL INFO

Title: 000089782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57809
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: -2584.06757723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9768 -0.1526 0.0020 1.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5171 -100.4458 -103.3446 0.2716 0.0042 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -2584.06757618 Eh
Zero-point correction 0.065967 Eh
Thermal correction to Energy 0.077939 Eh
Thermal correction to Enthalpy 0.078883 Eh
Thermal correction to Gibbs Free Energy 0.024659 Eh
Sum of electronic and zero-point Energies -2584.001609 Eh
Sum of electronic and thermal Energies -2583.989637 Eh
Sum of electronic and thermal Enthalpies -2583.988693 Eh
Sum of electronic and thermal Free Energies -2584.042917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9740 0.1847 -0.0009 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5231 -100.4371 -103.3447 0.0004 0.0020 0.0002

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