GENERAL INFO

Title: 000119371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 1 O 7
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: -1813.70513870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4888 -0.3542 0.7466 2.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9657 -162.4530 -173.3571 -8.7768 -6.2062 -3.0119

JOB |

Energies

Energy Value Units
SCF Done: -1813.70514840 Eh
Zero-point correction 0.367010 Eh
Thermal correction to Energy 0.394967 Eh
Thermal correction to Enthalpy 0.395912 Eh
Thermal correction to Gibbs Free Energy 0.306370 Eh
Sum of electronic and zero-point Energies -1813.338138 Eh
Sum of electronic and thermal Energies -1813.310181 Eh
Sum of electronic and thermal Enthalpies -1813.309237 Eh
Sum of electronic and thermal Free Energies -1813.398779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5367 -0.1329 0.6515 2.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7296 -164.0127 -172.9356 -9.9469 -6.0004 -3.1994

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