GENERAL INFO

Title: 000093765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62683
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: -841.092186719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4203 -2.0740 -0.0004 2.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1852 -70.0696 -66.9315 -8.3142 -0.0018 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -841.092196642 Eh
Zero-point correction 0.147947 Eh
Thermal correction to Energy 0.157838 Eh
Thermal correction to Enthalpy 0.158782 Eh
Thermal correction to Gibbs Free Energy 0.111873 Eh
Sum of electronic and zero-point Energies -840.944249 Eh
Sum of electronic and thermal Energies -840.934359 Eh
Sum of electronic and thermal Enthalpies -840.933415 Eh
Sum of electronic and thermal Free Energies -840.980323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7515 -1.9778 0.0004 2.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0968 -65.9578 -66.9305 8.9541 -0.0018 -0.0004

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