GENERAL INFO

Title: 000065469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 2 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: -1870.02178879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4027 -1.3058 -0.8466 6.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4027 -194.5992 -190.0640 7.1032 11.6039 1.6555

JOB |

Energies

Energy Value Units
SCF Done: -1870.02179873 Eh
Zero-point correction 0.392455 Eh
Thermal correction to Energy 0.422461 Eh
Thermal correction to Enthalpy 0.423405 Eh
Thermal correction to Gibbs Free Energy 0.328383 Eh
Sum of electronic and zero-point Energies -1869.629343 Eh
Sum of electronic and thermal Energies -1869.599338 Eh
Sum of electronic and thermal Enthalpies -1869.598394 Eh
Sum of electronic and thermal Free Energies -1869.693416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4479 1.1581 0.7012 6.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0281 -193.7110 -190.9713 -7.8626 -10.7386 3.0086

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