GENERAL INFO

Title: 000113997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -994.545779718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0777 3.5609 0.7674 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6279 -83.3499 -93.3776 9.9679 5.5741 -0.7173

JOB |

Energies

Energy Value Units
SCF Done: -994.545784143 Eh
Zero-point correction 0.196552 Eh
Thermal correction to Energy 0.208620 Eh
Thermal correction to Enthalpy 0.209564 Eh
Thermal correction to Gibbs Free Energy 0.156489 Eh
Sum of electronic and zero-point Energies -994.349232 Eh
Sum of electronic and thermal Energies -994.337164 Eh
Sum of electronic and thermal Enthalpies -994.336220 Eh
Sum of electronic and thermal Free Energies -994.389295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7699 3.6698 0.6074 3.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3233 -81.0848 -93.2761 8.4122 4.8556 -0.6539

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