GENERAL INFO

Title: 000273272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2
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: -955.284784173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7900 5.7397 0.0012 6.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5999 -81.6100 -84.4045 7.0345 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -955.284833336 Eh
Zero-point correction 0.165273 Eh
Thermal correction to Energy 0.176849 Eh
Thermal correction to Enthalpy 0.177793 Eh
Thermal correction to Gibbs Free Energy 0.127263 Eh
Sum of electronic and zero-point Energies -955.119560 Eh
Sum of electronic and thermal Energies -955.107985 Eh
Sum of electronic and thermal Enthalpies -955.107041 Eh
Sum of electronic and thermal Free Energies -955.157570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3275 5.3464 0.0012 6.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1849 -79.7115 -84.4053 5.3513 0.0002 0.0003

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