GENERAL INFO

Title: 000042492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 2 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2161.63622701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1823 -4.5081 3.1777 5.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5352 -196.3591 -188.7561 10.8276 -5.5200 5.9900

JOB |

Energies

Energy Value Units
SCF Done: -2161.63621638 Eh
Zero-point correction 0.435770 Eh
Thermal correction to Energy 0.464691 Eh
Thermal correction to Enthalpy 0.465635 Eh
Thermal correction to Gibbs Free Energy 0.370249 Eh
Sum of electronic and zero-point Energies -2161.200447 Eh
Sum of electronic and thermal Energies -2161.171526 Eh
Sum of electronic and thermal Enthalpies -2161.170581 Eh
Sum of electronic and thermal Free Energies -2161.265967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2167 -4.7619 2.7799 5.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3316 -196.3509 -186.3111 8.5678 -2.9405 3.5834

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