GENERAL INFO

Title: 000160770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 N 1 O 6
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: -1815.91963201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0930 0.9797 5.8847 6.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1401 -169.4550 -189.7582 -18.2470 -7.0028 -11.1983

JOB |

Energies

Energy Value Units
SCF Done: -1815.91966686 Eh
Zero-point correction 0.398613 Eh
Thermal correction to Energy 0.427987 Eh
Thermal correction to Enthalpy 0.428932 Eh
Thermal correction to Gibbs Free Energy 0.335316 Eh
Sum of electronic and zero-point Energies -1815.521053 Eh
Sum of electronic and thermal Energies -1815.491680 Eh
Sum of electronic and thermal Enthalpies -1815.490735 Eh
Sum of electronic and thermal Free Energies -1815.584351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0055 1.2948 5.8695 6.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5342 -172.5687 -190.1000 -17.7528 -5.8497 -12.7155

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