GENERAL INFO

Title: 000196037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 4 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: -1904.48444653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7102 -2.7354 -6.8973 7.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1536 -191.0198 -191.9815 -6.1576 9.9148 6.6993

JOB |

Energies

Energy Value Units
SCF Done: -1904.48440939 Eh
Zero-point correction 0.413062 Eh
Thermal correction to Energy 0.444366 Eh
Thermal correction to Enthalpy 0.445311 Eh
Thermal correction to Gibbs Free Energy 0.347421 Eh
Sum of electronic and zero-point Energies -1904.071347 Eh
Sum of electronic and thermal Energies -1904.040043 Eh
Sum of electronic and thermal Enthalpies -1904.039099 Eh
Sum of electronic and thermal Free Energies -1904.136988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4728 -6.8471 2.2286 7.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9695 -181.4696 -191.4455 3.4371 9.7001 -6.6356

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