GENERAL INFO

Title: 000193993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 2 N 1 O 6
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: -2238.43471710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3210 2.7227 -5.0303 5.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4682 -190.1000 -181.0908 -8.3036 0.5156 4.8554

JOB |

Energies

Energy Value Units
SCF Done: -2238.43470280 Eh
Zero-point correction 0.402894 Eh
Thermal correction to Energy 0.434393 Eh
Thermal correction to Enthalpy 0.435337 Eh
Thermal correction to Gibbs Free Energy 0.334447 Eh
Sum of electronic and zero-point Energies -2238.031808 Eh
Sum of electronic and thermal Energies -2238.000310 Eh
Sum of electronic and thermal Enthalpies -2237.999366 Eh
Sum of electronic and thermal Free Energies -2238.100256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1585 -3.7740 3.7300 5.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5221 -181.2896 -176.7636 6.0112 4.1059 -1.0627

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