GENERAL INFO

Title: 000130433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 2 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: -1533.77712148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6639 0.6812 2.7510 3.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4094 -144.6454 -159.9542 6.5095 12.9975 -4.3356

JOB |

Energies

Energy Value Units
SCF Done: -1533.77705660 Eh
Zero-point correction 0.418195 Eh
Thermal correction to Energy 0.443859 Eh
Thermal correction to Enthalpy 0.444803 Eh
Thermal correction to Gibbs Free Energy 0.360709 Eh
Sum of electronic and zero-point Energies -1533.358862 Eh
Sum of electronic and thermal Energies -1533.333198 Eh
Sum of electronic and thermal Enthalpies -1533.332253 Eh
Sum of electronic and thermal Free Energies -1533.416348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6061 -1.1603 -2.6444 3.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3898 -147.0703 -159.2352 -9.8632 -12.5463 -6.7310

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