GENERAL INFO

Title: 000145523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 1 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: -1584.92358526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8118 0.0864 -1.4538 5.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9884 -135.3928 -157.6443 2.3008 2.4245 -5.1515

JOB |

Energies

Energy Value Units
SCF Done: -1584.92362031 Eh
Zero-point correction 0.304616 Eh
Thermal correction to Energy 0.327764 Eh
Thermal correction to Enthalpy 0.328708 Eh
Thermal correction to Gibbs Free Energy 0.246731 Eh
Sum of electronic and zero-point Energies -1584.619005 Eh
Sum of electronic and thermal Energies -1584.595856 Eh
Sum of electronic and thermal Enthalpies -1584.594912 Eh
Sum of electronic and thermal Free Energies -1584.676889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8128 0.2424 -1.4332 5.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3566 -134.1870 -158.4059 1.8090 3.9848 0.6556

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