GENERAL INFO

Title: 000295520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24ClNO6
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: -1817.01954963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2110 0.0205 0.9693 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5737 -188.3618 -171.6483 2.5473 16.8640 0.5058

JOB |

Energies

Energy Value Units
SCF Done: -1817.01961737 Eh
Zero-point correction 0.419665 Eh
Thermal correction to Energy 0.450581 Eh
Thermal correction to Enthalpy 0.451525 Eh
Thermal correction to Gibbs Free Energy 0.355019 Eh
Sum of electronic and zero-point Energies -1816.599952 Eh
Sum of electronic and thermal Energies -1816.569036 Eh
Sum of electronic and thermal Enthalpies -1816.568092 Eh
Sum of electronic and thermal Free Energies -1816.664598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0239 -0.5278 1.4860 4.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9367 -186.9905 -176.1344 4.9544 17.6244 3.3152

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