GENERAL INFO

Title: 000284809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23ClN2O5
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: -1796.06569692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2254 -3.3369 2.4879 4.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9298 -172.5784 -184.0545 -24.0027 -20.7090 3.5037

JOB |

Energies

Energy Value Units
SCF Done: -1796.06562613 Eh
Zero-point correction 0.409959 Eh
Thermal correction to Energy 0.438798 Eh
Thermal correction to Enthalpy 0.439743 Eh
Thermal correction to Gibbs Free Energy 0.347740 Eh
Sum of electronic and zero-point Energies -1795.655668 Eh
Sum of electronic and thermal Energies -1795.626828 Eh
Sum of electronic and thermal Enthalpies -1795.625884 Eh
Sum of electronic and thermal Free Energies -1795.717886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3916 3.8809 -1.4706 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4002 -175.9207 -179.1367 17.7488 26.8096 4.9583

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