GENERAL INFO

Title: 000158180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 Cl 1 N 1 O 10
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: -2192.59547856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9366 3.8326 3.1511 5.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6822 -224.6788 -202.9747 1.2845 1.4339 11.2946

JOB |

Energies

Energy Value Units
SCF Done: -2192.59549322 Eh
Zero-point correction 0.426741 Eh
Thermal correction to Energy 0.460742 Eh
Thermal correction to Enthalpy 0.461686 Eh
Thermal correction to Gibbs Free Energy 0.356994 Eh
Sum of electronic and zero-point Energies -2192.168752 Eh
Sum of electronic and thermal Energies -2192.134751 Eh
Sum of electronic and thermal Enthalpies -2192.133807 Eh
Sum of electronic and thermal Free Energies -2192.238499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3275 -4.3764 -2.9446 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8921 -224.2743 -203.8973 -2.8197 0.0460 11.8267

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