GENERAL INFO

Title: 000038732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 O 4
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: -1565.06367724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6827 -1.0674 0.7864 7.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0519 -129.6227 -162.7981 -0.7174 6.6852 1.3302

JOB |

Energies

Energy Value Units
SCF Done: -1565.06365338 Eh
Zero-point correction 0.318229 Eh
Thermal correction to Energy 0.340984 Eh
Thermal correction to Enthalpy 0.341929 Eh
Thermal correction to Gibbs Free Energy 0.263690 Eh
Sum of electronic and zero-point Energies -1564.745425 Eh
Sum of electronic and thermal Energies -1564.722669 Eh
Sum of electronic and thermal Enthalpies -1564.721725 Eh
Sum of electronic and thermal Free Energies -1564.799964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7518 -0.7051 0.4343 7.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9715 -130.2443 -162.0986 0.9149 7.3919 3.8511

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