GENERAL INFO

Title: 000109453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 Br 1 Cl 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: -943.147468393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2835 0.3405 1.0877 1.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1978 -112.8923 -105.4540 -4.5810 3.0643 1.0331

JOB |

Energies

Energy Value Units
SCF Done: -943.147456314 Eh
Zero-point correction 0.311795 Eh
Thermal correction to Energy 0.330205 Eh
Thermal correction to Enthalpy 0.331149 Eh
Thermal correction to Gibbs Free Energy 0.261374 Eh
Sum of electronic and zero-point Energies -942.835661 Eh
Sum of electronic and thermal Energies -942.817251 Eh
Sum of electronic and thermal Enthalpies -942.816307 Eh
Sum of electronic and thermal Free Energies -942.886082 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2695 -0.1215 1.1367 1.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1554 -111.5665 -104.8226 -6.8028 -1.8380 1.1335

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