GENERAL INFO

Title: 000093244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 N 2
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: -841.131157800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3782 2.8837 0.0040 3.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2788 -55.8002 -72.2979 4.4735 0.0296 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -841.131137653 Eh
Zero-point correction 0.149268 Eh
Thermal correction to Energy 0.159713 Eh
Thermal correction to Enthalpy 0.160657 Eh
Thermal correction to Gibbs Free Energy 0.114220 Eh
Sum of electronic and zero-point Energies -840.981870 Eh
Sum of electronic and thermal Energies -840.971425 Eh
Sum of electronic and thermal Enthalpies -840.970481 Eh
Sum of electronic and thermal Free Energies -841.016918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7407 2.5416 -0.0043 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8349 -54.1056 -72.2977 -3.3535 0.0180 -0.0155

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