GENERAL INFO

Title: 000093601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 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: -1417.02076905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8612 -0.8956 0.5448 5.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5806 -89.9053 -100.1627 -5.2174 -3.5495 -1.9578

JOB |

Energies

Energy Value Units
SCF Done: -1417.02070432 Eh
Zero-point correction 0.204232 Eh
Thermal correction to Energy 0.217277 Eh
Thermal correction to Enthalpy 0.218221 Eh
Thermal correction to Gibbs Free Energy 0.162969 Eh
Sum of electronic and zero-point Energies -1416.816473 Eh
Sum of electronic and thermal Energies -1416.803428 Eh
Sum of electronic and thermal Enthalpies -1416.802483 Eh
Sum of electronic and thermal Free Energies -1416.857735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8964 -0.7456 -0.3702 5.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9587 -89.0704 -100.5641 3.2154 -4.4289 0.6002

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