GENERAL INFO

Title: 000015918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 1 N 1 O 2
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: -1518.85542506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3761 -0.0396 0.5275 2.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4163 -156.6755 -159.3637 -0.6739 1.8932 0.4946

JOB |

Energies

Energy Value Units
SCF Done: -1518.85541998 Eh
Zero-point correction 0.449289 Eh
Thermal correction to Energy 0.476038 Eh
Thermal correction to Enthalpy 0.476982 Eh
Thermal correction to Gibbs Free Energy 0.388689 Eh
Sum of electronic and zero-point Energies -1518.406131 Eh
Sum of electronic and thermal Energies -1518.379382 Eh
Sum of electronic and thermal Enthalpies -1518.378438 Eh
Sum of electronic and thermal Free Energies -1518.466731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3786 0.0195 0.5172 2.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6350 -156.7379 -159.3703 -1.6375 2.2147 0.5422

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