GENERAL INFO

Title: 000267820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20Cl2N2O8
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: -2441.54072537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1055 -4.5691 1.2028 7.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.6951 -206.9449 -199.6840 25.4770 -22.5935 -6.7657

JOB |

Energies

Energy Value Units
SCF Done: -2441.54064691 Eh
Zero-point correction 0.385053 Eh
Thermal correction to Energy 0.417285 Eh
Thermal correction to Enthalpy 0.418229 Eh
Thermal correction to Gibbs Free Energy 0.311022 Eh
Sum of electronic and zero-point Energies -2441.155594 Eh
Sum of electronic and thermal Energies -2441.123362 Eh
Sum of electronic and thermal Enthalpies -2441.122418 Eh
Sum of electronic and thermal Free Energies -2441.229625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8833 -7.1598 2.1900 7.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7659 -210.8110 -193.6920 -27.0181 -5.0168 -16.6075

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