GENERAL INFO

Title: 000034956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 6 N 4
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: -3484.04745049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6859 -0.0218 0.0140 6.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1194 -185.0142 -177.1820 -0.0303 -0.0111 4.4271

JOB |

Energies

Energy Value Units
SCF Done: -3484.04743904 Eh
Zero-point correction 0.298561 Eh
Thermal correction to Energy 0.325620 Eh
Thermal correction to Enthalpy 0.326564 Eh
Thermal correction to Gibbs Free Energy 0.237026 Eh
Sum of electronic and zero-point Energies -3483.748878 Eh
Sum of electronic and thermal Energies -3483.721819 Eh
Sum of electronic and thermal Enthalpies -3483.720875 Eh
Sum of electronic and thermal Free Energies -3483.810413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6865 -0.0003 -0.0041 6.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0253 -185.4140 -176.7816 0.0051 -0.0077 -4.0397

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