GENERAL INFO

Title: 000003474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1603.15705709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9265 0.8248 1.9709 7.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7705 -131.7563 -163.6560 -31.2420 -3.4629 -1.4022

JOB |

Energies

Energy Value Units
SCF Done: -1603.15704572 Eh
Zero-point correction 0.324532 Eh
Thermal correction to Energy 0.348020 Eh
Thermal correction to Enthalpy 0.348964 Eh
Thermal correction to Gibbs Free Energy 0.267949 Eh
Sum of electronic and zero-point Energies -1602.832514 Eh
Sum of electronic and thermal Energies -1602.809026 Eh
Sum of electronic and thermal Enthalpies -1602.808081 Eh
Sum of electronic and thermal Free Energies -1602.889097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8492 -1.0564 -2.1245 7.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7065 -129.6811 -163.4788 27.8538 4.7208 -0.1870

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