GENERAL INFO

Title: 000239376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27Cl2NO4
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: -2242.71516133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5837 3.7074 2.5310 5.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2028 -207.6966 -214.8799 -1.9645 -11.6468 -17.0953

JOB |

Energies

Energy Value Units
SCF Done: -2242.71517364 Eh
Zero-point correction 0.465269 Eh
Thermal correction to Energy 0.497919 Eh
Thermal correction to Enthalpy 0.498863 Eh
Thermal correction to Gibbs Free Energy 0.394311 Eh
Sum of electronic and zero-point Energies -2242.249905 Eh
Sum of electronic and thermal Energies -2242.217254 Eh
Sum of electronic and thermal Enthalpies -2242.216310 Eh
Sum of electronic and thermal Free Energies -2242.320863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2713 4.4958 1.2039 5.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9962 -222.0782 -204.0253 -6.5740 -9.5840 -16.8620

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