GENERAL INFO

Title: 000055028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34461
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: -1417.01036188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8412 -2.4952 -1.2681 5.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4695 -94.2989 -94.5877 -3.4109 0.0234 0.8729

JOB |

Energies

Energy Value Units
SCF Done: -1417.01035807 Eh
Zero-point correction 0.201724 Eh
Thermal correction to Energy 0.215532 Eh
Thermal correction to Enthalpy 0.216477 Eh
Thermal correction to Gibbs Free Energy 0.158849 Eh
Sum of electronic and zero-point Energies -1416.808634 Eh
Sum of electronic and thermal Energies -1416.794826 Eh
Sum of electronic and thermal Enthalpies -1416.793881 Eh
Sum of electronic and thermal Free Energies -1416.851509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9325 -2.5371 -0.7055 5.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2345 -93.3937 -94.7312 -1.6386 1.2947 1.2519

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