GENERAL INFO

Title: 000164984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 Cl 2 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: -2259.96118047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0046 -1.6867 3.4628 4.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2963 -197.1229 -210.5277 -5.7342 13.3558 -3.9820

JOB |

Energies

Energy Value Units
SCF Done: -2259.96109112 Eh
Zero-point correction 0.482089 Eh
Thermal correction to Energy 0.511483 Eh
Thermal correction to Enthalpy 0.512427 Eh
Thermal correction to Gibbs Free Energy 0.416697 Eh
Sum of electronic and zero-point Energies -2259.479002 Eh
Sum of electronic and thermal Energies -2259.449609 Eh
Sum of electronic and thermal Enthalpies -2259.448664 Eh
Sum of electronic and thermal Free Energies -2259.544394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9802 1.9064 3.3615 4.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9737 -194.5496 -212.0246 -4.6726 -11.8998 4.0607

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