GENERAL INFO

Title: 000100125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 2 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: -2163.30297610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9582 2.4179 -3.2589 4.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1439 -181.7690 -184.4596 -7.5328 -19.4303 3.5612

JOB |

Energies

Energy Value Units
SCF Done: -2163.30296905 Eh
Zero-point correction 0.399913 Eh
Thermal correction to Energy 0.429917 Eh
Thermal correction to Enthalpy 0.430862 Eh
Thermal correction to Gibbs Free Energy 0.331681 Eh
Sum of electronic and zero-point Energies -2162.903056 Eh
Sum of electronic and thermal Energies -2162.873052 Eh
Sum of electronic and thermal Enthalpies -2162.872108 Eh
Sum of electronic and thermal Free Energies -2162.971288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1120 2.0187 3.4301 4.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3839 -182.4227 -184.6978 6.9981 -19.8480 -2.7860

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