GENERAL INFO

Title: 000265575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22ClN5O6
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: -2186.90360378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0181 3.8718 0.8229 4.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3720 -243.7606 -230.3468 -8.1814 7.4176 0.6625

JOB |

Energies

Energy Value Units
SCF Done: -2186.90363242 Eh
Zero-point correction 0.444163 Eh
Thermal correction to Energy 0.478038 Eh
Thermal correction to Enthalpy 0.478983 Eh
Thermal correction to Gibbs Free Energy 0.370729 Eh
Sum of electronic and zero-point Energies -2186.459469 Eh
Sum of electronic and thermal Energies -2186.425594 Eh
Sum of electronic and thermal Enthalpies -2186.424650 Eh
Sum of electronic and thermal Free Energies -2186.532904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7262 1.4844 -0.4906 4.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7910 -210.4189 -230.6143 38.2146 7.5931 2.2934

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