GENERAL INFO

Title: 000269761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN
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: -864.331669464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5875 1.9250 0.1312 4.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3190 -70.4156 -74.5661 -3.3277 1.8984 -1.0493

JOB |

Energies

Energy Value Units
SCF Done: -864.331643952 Eh
Zero-point correction 0.189070 Eh
Thermal correction to Energy 0.200542 Eh
Thermal correction to Enthalpy 0.201486 Eh
Thermal correction to Gibbs Free Energy 0.149037 Eh
Sum of electronic and zero-point Energies -864.142574 Eh
Sum of electronic and thermal Energies -864.131102 Eh
Sum of electronic and thermal Enthalpies -864.130158 Eh
Sum of electronic and thermal Free Energies -864.182607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6597 1.5367 0.8339 4.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0257 -69.7803 -74.8697 -2.1841 0.5552 0.5425

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