GENERAL INFO

Title: 000047642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 Cl 1 N 1 O 6
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: -1966.95841778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5057 0.1448 -0.5450 5.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0542 -191.2161 -206.7546 -4.9788 8.1006 2.1551

JOB |

Energies

Energy Value Units
SCF Done: -1966.95837617 Eh
Zero-point correction 0.398341 Eh
Thermal correction to Energy 0.429233 Eh
Thermal correction to Enthalpy 0.430177 Eh
Thermal correction to Gibbs Free Energy 0.332122 Eh
Sum of electronic and zero-point Energies -1966.560035 Eh
Sum of electronic and thermal Energies -1966.529143 Eh
Sum of electronic and thermal Enthalpies -1966.528199 Eh
Sum of electronic and thermal Free Energies -1966.626254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4826 -0.0789 0.7607 5.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7631 -190.9712 -206.4049 3.4974 -9.6925 -1.6422

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