GENERAL INFO

Title: 000113064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 O 2
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: -1628.63608073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8917 -0.5389 -0.7266 4.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0480 -124.3979 -124.0519 0.1767 -1.9245 4.6556

JOB |

Energies

Energy Value Units
SCF Done: -1628.63608054 Eh
Zero-point correction 0.252815 Eh
Thermal correction to Energy 0.271856 Eh
Thermal correction to Enthalpy 0.272800 Eh
Thermal correction to Gibbs Free Energy 0.203214 Eh
Sum of electronic and zero-point Energies -1628.383265 Eh
Sum of electronic and thermal Energies -1628.364225 Eh
Sum of electronic and thermal Enthalpies -1628.363281 Eh
Sum of electronic and thermal Free Energies -1628.432867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9654 -0.1386 -0.2615 4.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3272 -128.8080 -119.7462 2.6208 -0.0286 -0.2117

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