GENERAL INFO

Title: 000022612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 2
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: -919.587930296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9628 1.9641 1.3064 2.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3607 -81.4492 -78.3482 3.9844 -1.4685 -0.0498

JOB |

Energies

Energy Value Units
SCF Done: -919.587910206 Eh
Zero-point correction 0.205749 Eh
Thermal correction to Energy 0.218544 Eh
Thermal correction to Enthalpy 0.219488 Eh
Thermal correction to Gibbs Free Energy 0.164808 Eh
Sum of electronic and zero-point Energies -919.382162 Eh
Sum of electronic and thermal Energies -919.369366 Eh
Sum of electronic and thermal Enthalpies -919.368422 Eh
Sum of electronic and thermal Free Energies -919.423102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3824 2.1397 -0.0142 2.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5151 -79.6332 -79.4666 -0.4380 -2.6375 -2.2101

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