GENERAL INFO

Title: 000134136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 1 O 5
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: -1741.87904050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9598 -1.8899 0.6101 2.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0519 -173.6220 -188.0039 -11.5147 -11.4028 -1.3738

JOB |

Energies

Energy Value Units
SCF Done: -1741.87896912 Eh
Zero-point correction 0.420174 Eh
Thermal correction to Energy 0.446124 Eh
Thermal correction to Enthalpy 0.447068 Eh
Thermal correction to Gibbs Free Energy 0.362205 Eh
Sum of electronic and zero-point Energies -1741.458795 Eh
Sum of electronic and thermal Energies -1741.432846 Eh
Sum of electronic and thermal Enthalpies -1741.431901 Eh
Sum of electronic and thermal Free Energies -1741.516765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0473 -1.1429 -1.5119 2.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8104 -179.9614 -181.9002 16.9500 -2.4091 7.0681

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