GENERAL INFO

Title: 000096538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1494.34059015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2336 -0.9056 0.2281 4.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8748 -119.1435 -107.6582 5.0037 -1.5557 -1.7649

JOB |

Energies

Energy Value Units
SCF Done: -1494.34054380 Eh
Zero-point correction 0.235121 Eh
Thermal correction to Energy 0.252150 Eh
Thermal correction to Enthalpy 0.253095 Eh
Thermal correction to Gibbs Free Energy 0.187293 Eh
Sum of electronic and zero-point Energies -1494.105423 Eh
Sum of electronic and thermal Energies -1494.088393 Eh
Sum of electronic and thermal Enthalpies -1494.087449 Eh
Sum of electronic and thermal Free Energies -1494.153251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1468 1.2386 0.2583 4.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0661 -120.3630 -107.7002 8.2154 2.1998 1.5465

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