GENERAL INFO

Title: 000183104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1133.66529513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0642 2.7998 -0.3042 3.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3221 -125.0231 -130.5636 3.0332 3.9562 -2.4812

JOB |

Energies

Energy Value Units
SCF Done: -1133.66508589 Eh
Zero-point correction 0.358405 Eh
Thermal correction to Energy 0.377916 Eh
Thermal correction to Enthalpy 0.378860 Eh
Thermal correction to Gibbs Free Energy 0.311951 Eh
Sum of electronic and zero-point Energies -1133.306681 Eh
Sum of electronic and thermal Energies -1133.287170 Eh
Sum of electronic and thermal Enthalpies -1133.286225 Eh
Sum of electronic and thermal Free Energies -1133.353135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2659 2.7312 -0.0723 3.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9519 -123.1070 -130.3829 -0.5377 3.0779 -1.2566

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