GENERAL INFO

Title: 000185007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Br 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: -594.340611356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4321 -0.7882 -0.6369 2.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3626 -94.8719 -110.4992 -0.5752 6.1985 -1.3740

JOB |

Energies

Energy Value Units
SCF Done: -594.340607405 Eh
Zero-point correction 0.271774 Eh
Thermal correction to Energy 0.288280 Eh
Thermal correction to Enthalpy 0.289224 Eh
Thermal correction to Gibbs Free Energy 0.225928 Eh
Sum of electronic and zero-point Energies -594.068833 Eh
Sum of electronic and thermal Energies -594.052328 Eh
Sum of electronic and thermal Enthalpies -594.051383 Eh
Sum of electronic and thermal Free Energies -594.114680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5190 -0.6456 0.4233 2.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0061 -94.8593 -109.2442 2.6022 4.4936 -0.1224

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