GENERAL INFO

Title: 000089881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1032.58191690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9876 -2.2598 -0.9668 2.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6957 -94.0426 -91.7764 2.9558 -4.4141 3.8108

JOB |

Energies

Energy Value Units
SCF Done: -1032.58188727 Eh
Zero-point correction 0.201238 Eh
Thermal correction to Energy 0.214234 Eh
Thermal correction to Enthalpy 0.215178 Eh
Thermal correction to Gibbs Free Energy 0.158946 Eh
Sum of electronic and zero-point Energies -1032.380649 Eh
Sum of electronic and thermal Energies -1032.367654 Eh
Sum of electronic and thermal Enthalpies -1032.366709 Eh
Sum of electronic and thermal Free Energies -1032.422941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0614 2.3146 0.7309 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6008 -88.9651 -96.7317 0.8144 5.5488 -1.9237

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