GENERAL INFO

Title: 000038549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Br 1 Cl 1 N 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: -1034.08882727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4885 0.0981 -3.5131 3.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0674 -113.7756 -115.6874 -15.2248 8.1121 5.0289

JOB |

Energies

Energy Value Units
SCF Done: -1034.08879492 Eh
Zero-point correction 0.290252 Eh
Thermal correction to Energy 0.307551 Eh
Thermal correction to Enthalpy 0.308496 Eh
Thermal correction to Gibbs Free Energy 0.242455 Eh
Sum of electronic and zero-point Energies -1033.798543 Eh
Sum of electronic and thermal Energies -1033.781244 Eh
Sum of electronic and thermal Enthalpies -1033.780299 Eh
Sum of electronic and thermal Free Energies -1033.846340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4030 -0.0694 3.5492 3.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8814 -105.2542 -112.0732 11.1032 7.7632 -3.4740

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