GENERAL INFO

Title: 000018130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 2 Cl 3
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: -1944.81849596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 0.3295 1.2377 1.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9931 -161.4472 -137.8006 0.3388 -4.7520 -0.7135

JOB |

Energies

Energy Value Units
SCF Done: -1944.81844228 Eh
Zero-point correction 0.184647 Eh
Thermal correction to Energy 0.203296 Eh
Thermal correction to Enthalpy 0.204240 Eh
Thermal correction to Gibbs Free Energy 0.132905 Eh
Sum of electronic and zero-point Energies -1944.633796 Eh
Sum of electronic and thermal Energies -1944.615146 Eh
Sum of electronic and thermal Enthalpies -1944.614202 Eh
Sum of electronic and thermal Free Energies -1944.685537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 -0.2208 -1.2608 1.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2302 -161.2779 -137.5331 -0.6737 4.0064 -2.9579

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