GENERAL INFO

Title: 000269770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174214
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: -864.341278609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4788 0.9047 -2.0168 2.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4559 -76.6398 -74.2658 3.4923 -2.2155 7.3915

JOB |

Energies

Energy Value Units
SCF Done: -864.341240717 Eh
Zero-point correction 0.187507 Eh
Thermal correction to Energy 0.199601 Eh
Thermal correction to Enthalpy 0.200545 Eh
Thermal correction to Gibbs Free Energy 0.145238 Eh
Sum of electronic and zero-point Energies -864.153734 Eh
Sum of electronic and thermal Energies -864.141640 Eh
Sum of electronic and thermal Enthalpies -864.140695 Eh
Sum of electronic and thermal Free Energies -864.196002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2170 -0.5753 1.3530 2.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4451 -68.6872 -73.6840 -3.9333 -8.2238 -1.8424

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