GENERAL INFO

Title: 000002780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3 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: -1549.77523043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9094 -2.6870 -2.2047 3.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8136 -161.2986 -158.5050 -15.8185 -13.1797 -0.8483

JOB |

Energies

Energy Value Units
SCF Done: -1549.77508590 Eh
Zero-point correction 0.406820 Eh
Thermal correction to Energy 0.431677 Eh
Thermal correction to Enthalpy 0.432622 Eh
Thermal correction to Gibbs Free Energy 0.349314 Eh
Sum of electronic and zero-point Energies -1549.368266 Eh
Sum of electronic and thermal Energies -1549.343409 Eh
Sum of electronic and thermal Enthalpies -1549.342464 Eh
Sum of electronic and thermal Free Energies -1549.425772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8104 2.0285 -2.8517 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3103 -162.7561 -158.3885 -9.8691 16.3188 2.8484

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