GENERAL INFO

Title: 000038547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24822
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: -1034.09272182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1999 3.1201 0.3763 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3897 -121.2880 -113.3263 -9.2910 -12.5443 -3.6834

JOB |

Energies

Energy Value Units
SCF Done: -1034.09265903 Eh
Zero-point correction 0.291177 Eh
Thermal correction to Energy 0.309073 Eh
Thermal correction to Enthalpy 0.310017 Eh
Thermal correction to Gibbs Free Energy 0.241032 Eh
Sum of electronic and zero-point Energies -1033.801482 Eh
Sum of electronic and thermal Energies -1033.783586 Eh
Sum of electronic and thermal Enthalpies -1033.782642 Eh
Sum of electronic and thermal Free Energies -1033.851627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1366 2.8895 -1.2432 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6305 -117.8537 -108.6589 7.4164 -12.4403 5.6204

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