GENERAL INFO

Title: 000180136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 6 N 2 O 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: -3980.96250603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0013 3.2512 3.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1609 -245.6225 -236.9958 6.0760 -0.0006 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -3980.96221829 Eh
Zero-point correction 0.372944 Eh
Thermal correction to Energy 0.409180 Eh
Thermal correction to Enthalpy 0.410124 Eh
Thermal correction to Gibbs Free Energy 0.297271 Eh
Sum of electronic and zero-point Energies -3980.589275 Eh
Sum of electronic and thermal Energies -3980.553038 Eh
Sum of electronic and thermal Enthalpies -3980.552094 Eh
Sum of electronic and thermal Free Energies -3980.664947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0006 3.2500 3.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4031 -246.3836 -236.7309 0.6819 0.0013 0.0000

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