GENERAL INFO

Title: 000088895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 6 O 9
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: -2277.11152996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5086 1.0670 7.4585 12.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4124 -218.3988 -203.6515 -1.0060 42.9217 3.2908

JOB |

Energies

Energy Value Units
SCF Done: -2277.11157668 Eh
Zero-point correction 0.437624 Eh
Thermal correction to Energy 0.475234 Eh
Thermal correction to Enthalpy 0.476178 Eh
Thermal correction to Gibbs Free Energy 0.362167 Eh
Sum of electronic and zero-point Energies -2276.673953 Eh
Sum of electronic and thermal Energies -2276.636343 Eh
Sum of electronic and thermal Enthalpies -2276.635399 Eh
Sum of electronic and thermal Free Energies -2276.749410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5236 8.6239 -0.3977 12.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.3364 -196.8562 -218.5468 -31.1731 0.2683 -0.4152

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