GENERAL INFO

Title: 000033463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1817.01912167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5112 3.5618 0.9109 5.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8647 -186.0368 -173.7649 -11.7990 -14.0002 -8.5291

JOB |

Energies

Energy Value Units
SCF Done: -1817.01910712 Eh
Zero-point correction 0.419567 Eh
Thermal correction to Energy 0.450480 Eh
Thermal correction to Enthalpy 0.451424 Eh
Thermal correction to Gibbs Free Energy 0.355341 Eh
Sum of electronic and zero-point Energies -1816.599540 Eh
Sum of electronic and thermal Energies -1816.568627 Eh
Sum of electronic and thermal Enthalpies -1816.567683 Eh
Sum of electronic and thermal Free Energies -1816.663766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6102 -3.4659 0.9001 5.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6060 -185.5760 -174.6396 -12.6849 13.8927 7.5800

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