GENERAL INFO

Title: 000062894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44123
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: -1481.89370712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8654 -1.5021 -0.1326 7.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7739 -156.2862 -161.8559 -8.6410 -2.3746 -4.6654

JOB |

Energies

Energy Value Units
SCF Done: -1481.89363663 Eh
Zero-point correction 0.309981 Eh
Thermal correction to Energy 0.332771 Eh
Thermal correction to Enthalpy 0.333716 Eh
Thermal correction to Gibbs Free Energy 0.253644 Eh
Sum of electronic and zero-point Energies -1481.583655 Eh
Sum of electronic and thermal Energies -1481.560865 Eh
Sum of electronic and thermal Enthalpies -1481.559921 Eh
Sum of electronic and thermal Free Energies -1481.639992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8032 -1.1012 -1.3837 7.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5201 -164.7672 -153.6331 4.4103 3.2604 0.3026

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