GENERAL INFO

Title: 000015128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 4 N 2 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: -2720.40671287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 0.5542 -3.5143 3.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7702 -167.2772 -168.3019 -37.1470 -5.3569 0.5125

JOB |

Energies

Energy Value Units
SCF Done: -2720.40666632 Eh
Zero-point correction 0.335923 Eh
Thermal correction to Energy 0.361764 Eh
Thermal correction to Enthalpy 0.362709 Eh
Thermal correction to Gibbs Free Energy 0.273679 Eh
Sum of electronic and zero-point Energies -2720.070743 Eh
Sum of electronic and thermal Energies -2720.044902 Eh
Sum of electronic and thermal Enthalpies -2720.043958 Eh
Sum of electronic and thermal Free Energies -2720.132987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0749 -0.0956 3.5555 3.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2116 -159.6872 -171.7566 30.7552 0.0419 0.2210

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