GENERAL INFO

Title: 000086034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53842
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: -919.566803265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3626 -2.8676 1.3811 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9775 -79.0239 -79.7068 2.9107 2.8258 -2.7914

JOB |

Energies

Energy Value Units
SCF Done: -919.566873014 Eh
Zero-point correction 0.205047 Eh
Thermal correction to Energy 0.217880 Eh
Thermal correction to Enthalpy 0.218824 Eh
Thermal correction to Gibbs Free Energy 0.164828 Eh
Sum of electronic and zero-point Energies -919.361826 Eh
Sum of electronic and thermal Energies -919.348993 Eh
Sum of electronic and thermal Enthalpies -919.348049 Eh
Sum of electronic and thermal Free Energies -919.402045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7615 2.5738 -1.2088 3.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9408 -76.8550 -80.0595 -2.9009 -3.3352 -2.6141

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