GENERAL INFO

Title: 000254933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26Cl4N2O2
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: -2685.97416141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 -0.1614 -3.1053 3.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1489 -205.4233 -169.8180 9.3493 -0.4494 1.8166

JOB |

Energies

Energy Value Units
SCF Done: -2685.97413901 Eh
Zero-point correction 0.398882 Eh
Thermal correction to Energy 0.427009 Eh
Thermal correction to Enthalpy 0.427953 Eh
Thermal correction to Gibbs Free Energy 0.334272 Eh
Sum of electronic and zero-point Energies -2685.575257 Eh
Sum of electronic and thermal Energies -2685.547130 Eh
Sum of electronic and thermal Enthalpies -2685.546186 Eh
Sum of electronic and thermal Free Energies -2685.639867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0039 3.1097 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3320 -205.3317 -167.5961 -9.7096 -0.0181 -0.0356

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