GENERAL INFO

Title: 000133492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Br 1 Cl 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: -1131.24121128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4245 0.5843 2.5369 4.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0129 -122.7751 -122.9317 8.0326 3.3955 2.0063

JOB |

Energies

Energy Value Units
SCF Done: -1131.24120011 Eh
Zero-point correction 0.311277 Eh
Thermal correction to Energy 0.330332 Eh
Thermal correction to Enthalpy 0.331276 Eh
Thermal correction to Gibbs Free Energy 0.264525 Eh
Sum of electronic and zero-point Energies -1130.929923 Eh
Sum of electronic and thermal Energies -1130.910868 Eh
Sum of electronic and thermal Enthalpies -1130.909924 Eh
Sum of electronic and thermal Free Energies -1130.976675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1633 0.4513 2.8803 4.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8750 -123.7230 -122.8915 11.1911 1.1082 3.6717

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