GENERAL INFO

Title: 000029158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Br 1 Cl 2 N 1 O 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: -1568.61368735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1870 -4.7965 -0.0702 5.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3567 -128.0502 -148.8942 -8.7327 -1.7654 -5.9341

JOB |

Energies

Energy Value Units
SCF Done: -1568.61367175 Eh
Zero-point correction 0.285707 Eh
Thermal correction to Energy 0.306347 Eh
Thermal correction to Enthalpy 0.307292 Eh
Thermal correction to Gibbs Free Energy 0.230978 Eh
Sum of electronic and zero-point Energies -1568.327964 Eh
Sum of electronic and thermal Energies -1568.307324 Eh
Sum of electronic and thermal Enthalpies -1568.306380 Eh
Sum of electronic and thermal Free Energies -1568.382694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5461 4.5311 0.2401 5.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5535 -124.9179 -147.2814 -12.9944 0.8328 7.8360

Report data Creative Commons License
This HTML file Creative Commons License