GENERAL INFO

Title: 000006894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 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: -785.838254255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7399 -0.9227 -0.0032 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1959 -51.6439 -65.0125 3.6083 0.0088 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -785.838254854 Eh
Zero-point correction 0.132893 Eh
Thermal correction to Energy 0.141706 Eh
Thermal correction to Enthalpy 0.142650 Eh
Thermal correction to Gibbs Free Energy 0.099470 Eh
Sum of electronic and zero-point Energies -785.705362 Eh
Sum of electronic and thermal Energies -785.696549 Eh
Sum of electronic and thermal Enthalpies -785.695605 Eh
Sum of electronic and thermal Free Energies -785.738785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6556 -1.2139 0.0023 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3260 -51.3774 -65.0128 -3.2681 0.0067 -0.0059

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