GENERAL INFO

Title: 000237395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN2
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: -880.353242018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1470 1.6215 0.1229 1.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6689 -79.5025 -73.2937 2.3290 1.0343 -1.3155

JOB |

Energies

Energy Value Units
SCF Done: -880.353252619 Eh
Zero-point correction 0.175829 Eh
Thermal correction to Energy 0.187393 Eh
Thermal correction to Enthalpy 0.188337 Eh
Thermal correction to Gibbs Free Energy 0.137057 Eh
Sum of electronic and zero-point Energies -880.177423 Eh
Sum of electronic and thermal Energies -880.165860 Eh
Sum of electronic and thermal Enthalpies -880.164916 Eh
Sum of electronic and thermal Free Energies -880.216195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2717 -1.5169 0.2064 1.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9998 -79.4039 -73.0586 -1.5925 -0.5677 0.0102

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