GENERAL INFO

Title: 000005043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 Cl 2 N 3 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: -2650.13834018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4957 -0.9730 -4.3558 5.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1334 -231.5905 -248.5807 3.2520 17.4566 -5.4890

JOB |

Energies

Energy Value Units
SCF Done: -2650.13830326 Eh
Zero-point correction 0.437855 Eh
Thermal correction to Energy 0.471724 Eh
Thermal correction to Enthalpy 0.472669 Eh
Thermal correction to Gibbs Free Energy 0.372739 Eh
Sum of electronic and zero-point Energies -2649.700448 Eh
Sum of electronic and thermal Energies -2649.666579 Eh
Sum of electronic and thermal Enthalpies -2649.665635 Eh
Sum of electronic and thermal Free Energies -2649.765565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1612 -0.5670 -4.6710 5.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2472 -234.3353 -245.5721 4.3615 -13.8627 10.8238

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