GENERAL INFO

Title: 000135177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 Cl 1 N 2 O 1
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: -1314.33584809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5768 1.7267 2.1048 5.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9198 -153.7348 -144.6794 5.8995 -1.9239 2.9506

JOB |

Energies

Energy Value Units
SCF Done: -1314.33581595 Eh
Zero-point correction 0.290899 Eh
Thermal correction to Energy 0.311428 Eh
Thermal correction to Enthalpy 0.312372 Eh
Thermal correction to Gibbs Free Energy 0.239131 Eh
Sum of electronic and zero-point Energies -1314.044917 Eh
Sum of electronic and thermal Energies -1314.024388 Eh
Sum of electronic and thermal Enthalpies -1314.023444 Eh
Sum of electronic and thermal Free Energies -1314.096685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0757 0.1221 -1.6077 5.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4473 -141.8024 -145.5676 -18.0411 -4.2004 -4.5119

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