GENERAL INFO

Title: 000033249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 2 Cl 1 N 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: -1096.17649375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5538 -1.0839 0.0000 2.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9257 -122.9325 -136.8477 5.9926 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1096.17647359 Eh
Zero-point correction 0.186004 Eh
Thermal correction to Energy 0.202796 Eh
Thermal correction to Enthalpy 0.203740 Eh
Thermal correction to Gibbs Free Energy 0.136814 Eh
Sum of electronic and zero-point Energies -1095.990470 Eh
Sum of electronic and thermal Energies -1095.973678 Eh
Sum of electronic and thermal Enthalpies -1095.972734 Eh
Sum of electronic and thermal Free Energies -1096.039660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4341 -1.3309 0.0000 2.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1416 -120.6607 -136.8476 8.4193 -0.0003 0.0000

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