GENERAL INFO

Title: 000291909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22Cl2N2O3
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: -2067.10673084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.0001 -2.6115 2.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3409 -147.8848 -167.6740 1.1444 0.0300 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2067.10667846 Eh
Zero-point correction 0.389224 Eh
Thermal correction to Energy 0.416602 Eh
Thermal correction to Enthalpy 0.417547 Eh
Thermal correction to Gibbs Free Energy 0.325994 Eh
Sum of electronic and zero-point Energies -2066.717455 Eh
Sum of electronic and thermal Energies -2066.690076 Eh
Sum of electronic and thermal Enthalpies -2066.689132 Eh
Sum of electronic and thermal Free Energies -2066.780685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0002 -2.6117 2.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0242 -148.2037 -168.3713 4.7940 0.0053 0.0019

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