GENERAL INFO

Title: 000100141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -1132.44235815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3840 0.7967 -2.8561 2.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3436 -126.5956 -126.3407 2.8996 -5.8839 -3.2747

JOB |

Energies

Energy Value Units
SCF Done: -1132.44229432 Eh
Zero-point correction 0.335013 Eh
Thermal correction to Energy 0.354289 Eh
Thermal correction to Enthalpy 0.355233 Eh
Thermal correction to Gibbs Free Energy 0.288724 Eh
Sum of electronic and zero-point Energies -1132.107281 Eh
Sum of electronic and thermal Energies -1132.088006 Eh
Sum of electronic and thermal Enthalpies -1132.087061 Eh
Sum of electronic and thermal Free Energies -1132.153570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1423 1.1385 2.7605 2.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8886 -125.6342 -126.1057 -4.5292 -5.7605 3.9874

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