GENERAL INFO

Title: 000129615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 N 1 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: -1853.81918108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1437 1.9736 1.4360 3.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6657 -140.3192 -143.8766 14.7694 1.3562 -6.7254

JOB |

Energies

Energy Value Units
SCF Done: -1853.81921368 Eh
Zero-point correction 0.251988 Eh
Thermal correction to Energy 0.273161 Eh
Thermal correction to Enthalpy 0.274106 Eh
Thermal correction to Gibbs Free Energy 0.200131 Eh
Sum of electronic and zero-point Energies -1853.567225 Eh
Sum of electronic and thermal Energies -1853.546052 Eh
Sum of electronic and thermal Enthalpies -1853.545108 Eh
Sum of electronic and thermal Free Energies -1853.619083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0089 -2.2778 -1.1545 3.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8319 -142.0834 -140.8112 -16.0911 -1.7401 -5.3288

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