GENERAL INFO

Title: 000122872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 2 N 3 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: -1966.76338235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9312 1.2508 1.8571 4.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5455 -151.1872 -155.0188 -0.4691 4.0587 5.5150

JOB |

Energies

Energy Value Units
SCF Done: -1966.76341936 Eh
Zero-point correction 0.330155 Eh
Thermal correction to Energy 0.354423 Eh
Thermal correction to Enthalpy 0.355367 Eh
Thermal correction to Gibbs Free Energy 0.274982 Eh
Sum of electronic and zero-point Energies -1966.433264 Eh
Sum of electronic and thermal Energies -1966.408996 Eh
Sum of electronic and thermal Enthalpies -1966.408052 Eh
Sum of electronic and thermal Free Energies -1966.488437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9225 -1.5525 -1.6332 4.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5086 -153.3349 -154.3255 4.5455 -7.0541 6.7142

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