GENERAL INFO

Title: 000102077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 5 O 7
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: -2110.90208731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4184 0.6472 -3.3325 10.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7878 -193.4094 -218.1896 26.2679 21.9722 0.9700

JOB |

Energies

Energy Value Units
SCF Done: -2110.90202421 Eh
Zero-point correction 0.442267 Eh
Thermal correction to Energy 0.477520 Eh
Thermal correction to Enthalpy 0.478464 Eh
Thermal correction to Gibbs Free Energy 0.365850 Eh
Sum of electronic and zero-point Energies -2110.459757 Eh
Sum of electronic and thermal Energies -2110.424505 Eh
Sum of electronic and thermal Enthalpies -2110.423560 Eh
Sum of electronic and thermal Free Energies -2110.536174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4698 0.6822 -3.1631 10.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.0434 -190.6410 -218.4277 22.1392 -18.3416 3.8626

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