GENERAL INFO

Title: 000229500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Br3
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: -275.038457139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1311 -2.3610 0.5125 2.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4078 -89.1730 -78.9801 -0.4344 0.0172 0.6904

JOB |

Energies

Energy Value Units
SCF Done: -275.038475339 Eh
Zero-point correction 0.158004 Eh
Thermal correction to Energy 0.169771 Eh
Thermal correction to Enthalpy 0.170715 Eh
Thermal correction to Gibbs Free Energy 0.116656 Eh
Sum of electronic and zero-point Energies -274.880471 Eh
Sum of electronic and thermal Energies -274.868704 Eh
Sum of electronic and thermal Enthalpies -274.867760 Eh
Sum of electronic and thermal Free Energies -274.921819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 -2.3692 0.4907 2.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4341 -86.9446 -78.9750 0.0224 0.0038 0.3819

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