GENERAL INFO

Title: 000157156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1563.86900854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0682 -2.2187 -0.2941 2.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2637 -147.4263 -150.0900 -15.1923 -5.0715 -5.8441

JOB |

Energies

Energy Value Units
SCF Done: -1563.86899396 Eh
Zero-point correction 0.293521 Eh
Thermal correction to Energy 0.316322 Eh
Thermal correction to Enthalpy 0.317266 Eh
Thermal correction to Gibbs Free Energy 0.237790 Eh
Sum of electronic and zero-point Energies -1563.575473 Eh
Sum of electronic and thermal Energies -1563.552672 Eh
Sum of electronic and thermal Enthalpies -1563.551728 Eh
Sum of electronic and thermal Free Energies -1563.631204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8653 2.0035 -1.1765 2.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5293 -140.8729 -156.5487 -10.5869 10.7685 2.0411

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