GENERAL INFO

Title: 000121167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 Cl 4 N 4 O 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: -2834.55356899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 0.0174 0.0023 0.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2941 -221.2434 -182.9470 3.0251 -26.8737 -2.1810

JOB |

Energies

Energy Value Units
SCF Done: -2834.55353809 Eh
Zero-point correction 0.438995 Eh
Thermal correction to Energy 0.469441 Eh
Thermal correction to Enthalpy 0.470385 Eh
Thermal correction to Gibbs Free Energy 0.368968 Eh
Sum of electronic and zero-point Energies -2834.114544 Eh
Sum of electronic and thermal Energies -2834.084097 Eh
Sum of electronic and thermal Enthalpies -2834.083153 Eh
Sum of electronic and thermal Free Energies -2834.184570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -0.0176 0.0008 0.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.4352 -221.3438 -181.7058 0.7350 25.3057 -0.7174

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