GENERAL INFO

Title: 000055697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 1 N 2 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1685.37082010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7342 10.1020 2.9500 15.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1719 -135.9091 -152.0067 19.5858 11.5888 4.8283

JOB |

Energies

Energy Value Units
SCF Done: -1685.37065243 Eh
Zero-point correction 0.446777 Eh
Thermal correction to Energy 0.473344 Eh
Thermal correction to Enthalpy 0.474289 Eh
Thermal correction to Gibbs Free Energy 0.387601 Eh
Sum of electronic and zero-point Energies -1684.923875 Eh
Sum of electronic and thermal Energies -1684.897308 Eh
Sum of electronic and thermal Enthalpies -1684.896364 Eh
Sum of electronic and thermal Free Energies -1684.983051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4689 15.3068 -0.6103 15.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6092 -100.7801 -154.5365 -14.5958 -1.2049 -0.1366

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