GENERAL INFO

Title: 000201098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1455.09463250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0120 -0.2827 1.6738 7.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1782 -98.1870 -102.0825 6.9141 0.1465 0.1603

JOB |

Energies

Energy Value Units
SCF Done: -1455.09462879 Eh
Zero-point correction 0.207661 Eh
Thermal correction to Energy 0.222349 Eh
Thermal correction to Enthalpy 0.223293 Eh
Thermal correction to Gibbs Free Energy 0.164208 Eh
Sum of electronic and zero-point Energies -1454.886968 Eh
Sum of electronic and thermal Energies -1454.872280 Eh
Sum of electronic and thermal Enthalpies -1454.871336 Eh
Sum of electronic and thermal Free Energies -1454.930421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0887 0.1870 1.3289 7.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7757 -98.3944 -102.1137 6.0680 0.3810 -0.6467

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