GENERAL INFO

Title: 000153994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97948
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: -2238.43472114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3016 2.7559 -5.0228 5.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5590 -190.2178 -180.9549 -8.3161 0.4586 4.8174

JOB |

Energies

Energy Value Units
SCF Done: -2238.43471498 Eh
Zero-point correction 0.402982 Eh
Thermal correction to Energy 0.434415 Eh
Thermal correction to Enthalpy 0.435359 Eh
Thermal correction to Gibbs Free Energy 0.335113 Eh
Sum of electronic and zero-point Energies -2238.031733 Eh
Sum of electronic and thermal Energies -2238.000300 Eh
Sum of electronic and thermal Enthalpies -2237.999356 Eh
Sum of electronic and thermal Free Energies -2238.099602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 -3.7777 3.7428 5.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5894 -181.3368 -176.7157 6.0074 4.1451 -1.0971

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