GENERAL INFO

Title: 000023620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -863.087008026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4907 0.0328 -0.6814 1.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3078 -64.2476 -72.5591 0.3820 -4.5998 0.4320

JOB |

Energies

Energy Value Units
SCF Done: -863.087003451 Eh
Zero-point correction 0.167447 Eh
Thermal correction to Energy 0.177321 Eh
Thermal correction to Enthalpy 0.178266 Eh
Thermal correction to Gibbs Free Energy 0.130646 Eh
Sum of electronic and zero-point Energies -862.919557 Eh
Sum of electronic and thermal Energies -862.909682 Eh
Sum of electronic and thermal Enthalpies -862.908738 Eh
Sum of electronic and thermal Free Energies -862.956358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4847 -0.0038 -0.6950 1.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3100 -64.2245 -72.5822 0.0364 4.6612 0.0203

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