GENERAL INFO

Title: 000023285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 1
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: -825.065247312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2928 -0.7781 -0.2689 4.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5210 -61.7768 -71.0879 5.6726 0.3399 0.6225

JOB |

Energies

Energy Value Units
SCF Done: -825.065264506 Eh
Zero-point correction 0.160593 Eh
Thermal correction to Energy 0.170760 Eh
Thermal correction to Enthalpy 0.171704 Eh
Thermal correction to Gibbs Free Energy 0.124544 Eh
Sum of electronic and zero-point Energies -824.904672 Eh
Sum of electronic and thermal Energies -824.894504 Eh
Sum of electronic and thermal Enthalpies -824.893560 Eh
Sum of electronic and thermal Free Energies -824.940720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3703 0.0463 0.0069 4.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2119 -59.7859 -71.1199 4.5636 -0.0204 0.0029

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