GENERAL INFO

Title: 000086952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1531.23437183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 4.9198 0.0029 4.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0529 -111.2424 -113.1344 0.0059 -6.1725 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1531.23438659 Eh
Zero-point correction 0.219405 Eh
Thermal correction to Energy 0.233977 Eh
Thermal correction to Enthalpy 0.234921 Eh
Thermal correction to Gibbs Free Energy 0.178186 Eh
Sum of electronic and zero-point Energies -1531.014982 Eh
Sum of electronic and thermal Energies -1531.000410 Eh
Sum of electronic and thermal Enthalpies -1530.999466 Eh
Sum of electronic and thermal Free Energies -1531.056200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0197 4.9204 4.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7032 -111.4831 -109.1106 9.9933 0.0380 -0.0166

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