GENERAL INFO

Title: 000186356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 2 N 2 O 3
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: -2145.54869718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4194 -0.6923 -0.1398 2.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8715 -217.9343 -192.4709 8.0434 17.7979 0.9627

JOB |

Energies

Energy Value Units
SCF Done: -2145.54859340 Eh
Zero-point correction 0.444360 Eh
Thermal correction to Energy 0.473695 Eh
Thermal correction to Enthalpy 0.474639 Eh
Thermal correction to Gibbs Free Energy 0.383911 Eh
Sum of electronic and zero-point Energies -2145.104234 Eh
Sum of electronic and thermal Energies -2145.074899 Eh
Sum of electronic and thermal Enthalpies -2145.073955 Eh
Sum of electronic and thermal Free Energies -2145.164682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4135 -0.7276 -0.0528 2.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6055 -217.2799 -193.1444 9.6808 16.8788 3.7138

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