GENERAL INFO

Title: 000211221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2
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: -918.371864880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5786 -1.2464 0.8588 5.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5082 -70.9525 -81.1914 -0.5425 -1.0073 -4.0027

JOB |

Energies

Energy Value Units
SCF Done: -918.371852580 Eh
Zero-point correction 0.180937 Eh
Thermal correction to Energy 0.193278 Eh
Thermal correction to Enthalpy 0.194222 Eh
Thermal correction to Gibbs Free Energy 0.141263 Eh
Sum of electronic and zero-point Energies -918.190916 Eh
Sum of electronic and thermal Energies -918.178575 Eh
Sum of electronic and thermal Enthalpies -918.177631 Eh
Sum of electronic and thermal Free Energies -918.230589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6212 1.3277 0.2369 5.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1804 -69.3673 -82.6247 0.6637 0.9094 0.0714

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