GENERAL INFO

Title: 000151141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 2 O 8
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: -2020.24937569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6885 -2.4659 2.5713 3.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9539 -179.2551 -212.0670 29.1444 -11.5331 4.9068

JOB |

Energies

Energy Value Units
SCF Done: -2020.24926789 Eh
Zero-point correction 0.400749 Eh
Thermal correction to Energy 0.431225 Eh
Thermal correction to Enthalpy 0.432169 Eh
Thermal correction to Gibbs Free Energy 0.336553 Eh
Sum of electronic and zero-point Energies -2019.848519 Eh
Sum of electronic and thermal Energies -2019.818043 Eh
Sum of electronic and thermal Enthalpies -2019.817099 Eh
Sum of electronic and thermal Free Energies -2019.912715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7065 2.5308 2.5021 3.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8453 -181.4949 -211.6003 28.8482 13.4765 -4.8134

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