GENERAL INFO

Title: 000095049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 Cl 3 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: -1830.56469651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7086 2.8024 -0.5329 2.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5986 -106.2734 -113.1355 -1.6146 0.7505 -1.0510

JOB |

Energies

Energy Value Units
SCF Done: -1830.56466041 Eh
Zero-point correction 0.113648 Eh
Thermal correction to Energy 0.127697 Eh
Thermal correction to Enthalpy 0.128641 Eh
Thermal correction to Gibbs Free Energy 0.068065 Eh
Sum of electronic and zero-point Energies -1830.451013 Eh
Sum of electronic and thermal Energies -1830.436964 Eh
Sum of electronic and thermal Enthalpies -1830.436020 Eh
Sum of electronic and thermal Free Energies -1830.496596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6087 2.8747 -0.0644 2.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7696 -106.4604 -113.2771 -2.9862 0.3878 -0.0264

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