GENERAL INFO

Title: 000038555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24813
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: -1034.08932105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9103 -1.7847 -0.8783 4.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4360 -112.3515 -113.4820 -3.1482 3.0462 3.1449

JOB |

Energies

Energy Value Units
SCF Done: -1034.08933382 Eh
Zero-point correction 0.290889 Eh
Thermal correction to Energy 0.308986 Eh
Thermal correction to Enthalpy 0.309930 Eh
Thermal correction to Gibbs Free Energy 0.240798 Eh
Sum of electronic and zero-point Energies -1033.798444 Eh
Sum of electronic and thermal Energies -1033.780348 Eh
Sum of electronic and thermal Enthalpies -1033.779404 Eh
Sum of electronic and thermal Free Energies -1033.848536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9389 1.8277 -0.6253 4.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4028 -109.6407 -114.3012 0.2010 -3.9452 -3.0084

Report data Creative Commons License
This HTML file Creative Commons License