GENERAL INFO

Title: 000122186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 1 O 4
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: -1590.65683819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3610 2.6738 -0.3062 3.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1924 -172.0504 -156.0987 -7.7021 -7.8269 -8.0457

JOB |

Energies

Energy Value Units
SCF Done: -1590.65683576 Eh
Zero-point correction 0.399389 Eh
Thermal correction to Energy 0.426484 Eh
Thermal correction to Enthalpy 0.427428 Eh
Thermal correction to Gibbs Free Energy 0.339018 Eh
Sum of electronic and zero-point Energies -1590.257446 Eh
Sum of electronic and thermal Energies -1590.230352 Eh
Sum of electronic and thermal Enthalpies -1590.229408 Eh
Sum of electronic and thermal Free Energies -1590.317818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7743 -2.0998 -0.8383 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9515 -175.8494 -153.0087 -0.3713 7.1642 3.8286

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