GENERAL INFO

Title: 000286446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2ClNO2
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: -1230.38026953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4082 -1.7626 -2.1303 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3475 -145.4262 -132.7899 20.8084 3.6979 -0.9871

JOB |

Energies

Energy Value Units
SCF Done: -1230.38021650 Eh
Zero-point correction 0.205907 Eh
Thermal correction to Energy 0.224695 Eh
Thermal correction to Enthalpy 0.225639 Eh
Thermal correction to Gibbs Free Energy 0.153976 Eh
Sum of electronic and zero-point Energies -1230.174310 Eh
Sum of electronic and thermal Energies -1230.155522 Eh
Sum of electronic and thermal Enthalpies -1230.154577 Eh
Sum of electronic and thermal Free Energies -1230.226241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4096 2.5037 -2.6803 4.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5590 -132.2580 -131.5904 5.8516 0.6692 -2.3327

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