GENERAL INFO

Title: 000063129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Br 1 Cl 1 N 3 O 3
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: -1481.89776474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1748 2.7705 -0.7608 3.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6289 -149.1636 -161.5710 5.9208 8.0971 -8.5069

JOB |

Energies

Energy Value Units
SCF Done: -1481.89780085 Eh
Zero-point correction 0.311158 Eh
Thermal correction to Energy 0.333237 Eh
Thermal correction to Enthalpy 0.334182 Eh
Thermal correction to Gibbs Free Energy 0.257274 Eh
Sum of electronic and zero-point Energies -1481.586643 Eh
Sum of electronic and thermal Energies -1481.564563 Eh
Sum of electronic and thermal Enthalpies -1481.563619 Eh
Sum of electronic and thermal Free Energies -1481.640527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7658 2.2751 -0.3964 3.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5760 -148.0392 -163.2033 8.9606 6.6574 -8.8462

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