GENERAL INFO

Title: 000145709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -956.477948428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5657 0.1318 -0.3934 1.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5603 -69.2718 -86.6626 -4.3595 2.8200 -0.2098

JOB |

Energies

Energy Value Units
SCF Done: -956.477888619 Eh
Zero-point correction 0.190345 Eh
Thermal correction to Energy 0.202541 Eh
Thermal correction to Enthalpy 0.203485 Eh
Thermal correction to Gibbs Free Energy 0.151138 Eh
Sum of electronic and zero-point Energies -956.287543 Eh
Sum of electronic and thermal Energies -956.275348 Eh
Sum of electronic and thermal Enthalpies -956.274404 Eh
Sum of electronic and thermal Free Energies -956.326750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5659 -0.0283 0.4144 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6945 -70.5170 -86.6027 6.4271 2.5729 -0.7173

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