GENERAL INFO

Title: 000243531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN
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: -863.103956178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4173 1.1333 -0.7790 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2466 -66.1852 -76.8891 4.9002 -4.4249 1.7284

JOB |

Energies

Energy Value Units
SCF Done: -863.103964488 Eh
Zero-point correction 0.165804 Eh
Thermal correction to Energy 0.176504 Eh
Thermal correction to Enthalpy 0.177449 Eh
Thermal correction to Gibbs Free Energy 0.127812 Eh
Sum of electronic and zero-point Energies -862.938161 Eh
Sum of electronic and thermal Energies -862.927460 Eh
Sum of electronic and thermal Enthalpies -862.926516 Eh
Sum of electronic and thermal Free Energies -862.976153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3243 1.3169 0.6413 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1726 -65.7318 -76.1703 -4.8967 -3.8049 -2.5795

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