GENERAL INFO

Title: 000038913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 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: -1083.39891423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2264 0.4394 0.0001 2.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3683 -104.3767 -122.4752 11.1690 0.0012 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1083.39886920 Eh
Zero-point correction 0.196190 Eh
Thermal correction to Energy 0.211421 Eh
Thermal correction to Enthalpy 0.212365 Eh
Thermal correction to Gibbs Free Energy 0.150255 Eh
Sum of electronic and zero-point Energies -1083.202679 Eh
Sum of electronic and thermal Energies -1083.187449 Eh
Sum of electronic and thermal Enthalpies -1083.186504 Eh
Sum of electronic and thermal Free Energies -1083.248614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2635 0.1539 0.0001 2.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2708 -101.7689 -122.4767 9.4109 0.0009 0.0015

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