GENERAL INFO

Title: 000273449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClNO7
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: -1814.95756252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9996 0.1873 -0.0442 1.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5188 -149.3247 -179.0569 0.1125 13.8630 -3.9979

JOB |

Energies

Energy Value Units
SCF Done: -1814.95755911 Eh
Zero-point correction 0.390952 Eh
Thermal correction to Energy 0.420788 Eh
Thermal correction to Enthalpy 0.421732 Eh
Thermal correction to Gibbs Free Energy 0.325772 Eh
Sum of electronic and zero-point Energies -1814.566607 Eh
Sum of electronic and thermal Energies -1814.536771 Eh
Sum of electronic and thermal Enthalpies -1814.535827 Eh
Sum of electronic and thermal Free Energies -1814.631787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9935 -0.2170 0.0495 1.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3546 -149.1672 -178.9646 -1.3203 -13.5271 -3.6108

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