GENERAL INFO

Title: 000185117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1275.08376084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7422 0.8923 0.6485 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2549 -150.7100 -136.2947 -5.0674 2.1147 -3.5984

JOB |

Energies

Energy Value Units
SCF Done: -1275.08368818 Eh
Zero-point correction 0.262316 Eh
Thermal correction to Energy 0.281505 Eh
Thermal correction to Enthalpy 0.282449 Eh
Thermal correction to Gibbs Free Energy 0.212555 Eh
Sum of electronic and zero-point Energies -1274.821372 Eh
Sum of electronic and thermal Energies -1274.802183 Eh
Sum of electronic and thermal Enthalpies -1274.801239 Eh
Sum of electronic and thermal Free Energies -1274.871133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7145 -3.4820 -0.4069 3.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5871 -106.7541 -135.2144 -15.7575 0.4898 -2.7010

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