GENERAL INFO

Title: 000133641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -918.328703219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5730 -0.2674 -0.6850 1.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6058 -76.0254 -74.0912 -4.0964 1.0964 2.5074

JOB |

Energies

Energy Value Units
SCF Done: -918.328641327 Eh
Zero-point correction 0.180444 Eh
Thermal correction to Energy 0.192359 Eh
Thermal correction to Enthalpy 0.193303 Eh
Thermal correction to Gibbs Free Energy 0.141868 Eh
Sum of electronic and zero-point Energies -918.148197 Eh
Sum of electronic and thermal Energies -918.136282 Eh
Sum of electronic and thermal Enthalpies -918.135338 Eh
Sum of electronic and thermal Free Energies -918.186774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5758 0.6975 -0.2148 1.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7797 -72.2764 -77.5738 -1.0540 -3.8611 -0.0385

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