GENERAL INFO

Title: 000049775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -902.369624240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7525 0.0762 0.2648 2.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0816 -70.5106 -81.4893 0.0703 -0.7576 -0.3883

JOB |

Energies

Energy Value Units
SCF Done: -902.369617090 Eh
Zero-point correction 0.196054 Eh
Thermal correction to Energy 0.207070 Eh
Thermal correction to Enthalpy 0.208014 Eh
Thermal correction to Gibbs Free Energy 0.157564 Eh
Sum of electronic and zero-point Energies -902.173563 Eh
Sum of electronic and thermal Energies -902.162547 Eh
Sum of electronic and thermal Enthalpies -902.161603 Eh
Sum of electronic and thermal Free Energies -902.212053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7544 0.0759 -0.2420 2.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5623 -70.4967 -81.5228 -0.0995 -0.9875 -0.0376

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