GENERAL INFO

Title: 000074764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 Cl 3 N 2 O 1
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: -2568.80880940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6426 2.4617 3.1975 6.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3278 -223.8643 -215.7606 1.8149 14.4280 6.5258

JOB |

Energies

Energy Value Units
SCF Done: -2568.80883209 Eh
Zero-point correction 0.445867 Eh
Thermal correction to Energy 0.475457 Eh
Thermal correction to Enthalpy 0.476402 Eh
Thermal correction to Gibbs Free Energy 0.381963 Eh
Sum of electronic and zero-point Energies -2568.362965 Eh
Sum of electronic and thermal Energies -2568.333375 Eh
Sum of electronic and thermal Enthalpies -2568.332430 Eh
Sum of electronic and thermal Free Energies -2568.426869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3968 -1.4497 -4.0498 6.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1721 -228.2169 -210.5998 1.8402 -15.1700 2.5559

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