GENERAL INFO

Title: 000089140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Br 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: -505.782333460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.0041 -5.6832 5.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3434 -123.3442 -121.4999 0.0865 0.0244 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -505.782350484 Eh
Zero-point correction 0.236389 Eh
Thermal correction to Energy 0.253814 Eh
Thermal correction to Enthalpy 0.254758 Eh
Thermal correction to Gibbs Free Energy 0.187329 Eh
Sum of electronic and zero-point Energies -505.545961 Eh
Sum of electronic and thermal Energies -505.528536 Eh
Sum of electronic and thermal Enthalpies -505.527592 Eh
Sum of electronic and thermal Free Energies -505.595022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0037 5.6829 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4319 -123.2590 -115.1634 0.0011 -0.0004 0.0276

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