GENERAL INFO

Title: 000278592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23Cl2N3O2
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: -2237.51147525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4872 2.0410 -0.7686 4.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7417 -184.9445 -210.1774 17.1781 5.2507 -0.7729

JOB |

Energies

Energy Value Units
SCF Done: -2237.51137471 Eh
Zero-point correction 0.431887 Eh
Thermal correction to Energy 0.460142 Eh
Thermal correction to Enthalpy 0.461086 Eh
Thermal correction to Gibbs Free Energy 0.369155 Eh
Sum of electronic and zero-point Energies -2237.079487 Eh
Sum of electronic and thermal Energies -2237.051233 Eh
Sum of electronic and thermal Enthalpies -2237.050289 Eh
Sum of electronic and thermal Free Energies -2237.142220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5837 1.7823 0.9444 4.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8777 -182.1324 -209.9120 -13.0610 4.4521 1.4212

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