GENERAL INFO

Title: 000131307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1478.45699875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8016 -0.0755 0.6694 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1627 -146.6874 -147.6255 2.1021 6.2897 3.9720

JOB |

Energies

Energy Value Units
SCF Done: -1478.45692036 Eh
Zero-point correction 0.402487 Eh
Thermal correction to Energy 0.426035 Eh
Thermal correction to Enthalpy 0.426980 Eh
Thermal correction to Gibbs Free Energy 0.343372 Eh
Sum of electronic and zero-point Energies -1478.054433 Eh
Sum of electronic and thermal Energies -1478.030885 Eh
Sum of electronic and thermal Enthalpies -1478.029941 Eh
Sum of electronic and thermal Free Energies -1478.113549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7356 -0.4417 0.7026 1.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5707 -143.8552 -149.8638 -1.9382 -4.1421 -3.4694

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