GENERAL INFO

Title: 000129057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67405
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: -1518.89056998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4360 1.6689 3.2179 3.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0813 -163.3124 -162.8299 -13.4362 -11.0670 0.3780

JOB |

Energies

Energy Value Units
SCF Done: -1518.89055977 Eh
Zero-point correction 0.449334 Eh
Thermal correction to Energy 0.476599 Eh
Thermal correction to Enthalpy 0.477543 Eh
Thermal correction to Gibbs Free Energy 0.386792 Eh
Sum of electronic and zero-point Energies -1518.441226 Eh
Sum of electronic and thermal Energies -1518.413961 Eh
Sum of electronic and thermal Enthalpies -1518.413017 Eh
Sum of electronic and thermal Free Energies -1518.503768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 -1.5874 3.2814 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3442 -162.2435 -161.6475 -12.8635 10.7588 -1.6783

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