GENERAL INFO

Title: 000160656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 1 N 2 O 5
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: -1755.63231977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4367 0.3353 -1.9738 5.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2293 -168.9288 -171.0684 14.3392 -0.1749 -7.6280

JOB |

Energies

Energy Value Units
SCF Done: -1755.63226629 Eh
Zero-point correction 0.359999 Eh
Thermal correction to Energy 0.386856 Eh
Thermal correction to Enthalpy 0.387801 Eh
Thermal correction to Gibbs Free Energy 0.299481 Eh
Sum of electronic and zero-point Energies -1755.272267 Eh
Sum of electronic and thermal Energies -1755.245410 Eh
Sum of electronic and thermal Enthalpies -1755.244466 Eh
Sum of electronic and thermal Free Energies -1755.332785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3244 1.3589 1.8377 5.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8086 -164.5758 -171.5663 -6.3264 0.9715 7.2536

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