GENERAL INFO

Title: 000128207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Br 1 Cl 2 N 1 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: -1601.89962160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 -6.0578 -0.2817 6.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6441 -127.5677 -134.0425 -3.0087 4.3936 -1.9431

JOB |

Energies

Energy Value Units
SCF Done: -1601.89965080 Eh
Zero-point correction 0.203857 Eh
Thermal correction to Energy 0.220557 Eh
Thermal correction to Enthalpy 0.221502 Eh
Thermal correction to Gibbs Free Energy 0.155813 Eh
Sum of electronic and zero-point Energies -1601.695794 Eh
Sum of electronic and thermal Energies -1601.679093 Eh
Sum of electronic and thermal Enthalpies -1601.678149 Eh
Sum of electronic and thermal Free Energies -1601.743838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2732 5.9410 1.0992 6.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6796 -123.2749 -134.9926 5.8997 -3.8165 -1.1252

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