GENERAL INFO

Title: 000215780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClNO6
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: -1815.89779248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9812 -1.4007 2.1995 5.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2859 -192.8039 -178.7654 -0.0118 -9.7327 4.0883

JOB |

Energies

Energy Value Units
SCF Done: -1815.89781217 Eh
Zero-point correction 0.398939 Eh
Thermal correction to Energy 0.428055 Eh
Thermal correction to Enthalpy 0.428999 Eh
Thermal correction to Gibbs Free Energy 0.336181 Eh
Sum of electronic and zero-point Energies -1815.498873 Eh
Sum of electronic and thermal Energies -1815.469757 Eh
Sum of electronic and thermal Enthalpies -1815.468813 Eh
Sum of electronic and thermal Free Energies -1815.561632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3283 0.3821 -1.7542 5.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0634 -181.4775 -192.6385 9.5267 -6.0417 -3.6827

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