GENERAL INFO

Title: 000228353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15BrO2
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: -515.116922150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7503 -0.5499 -1.2298 3.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3534 -82.3738 -79.4716 2.7613 -1.2003 1.0796

JOB |

Energies

Energy Value Units
SCF Done: -515.117059137 Eh
Zero-point correction 0.228134 Eh
Thermal correction to Energy 0.239887 Eh
Thermal correction to Enthalpy 0.240831 Eh
Thermal correction to Gibbs Free Energy 0.188867 Eh
Sum of electronic and zero-point Energies -514.888925 Eh
Sum of electronic and thermal Energies -514.877172 Eh
Sum of electronic and thermal Enthalpies -514.876228 Eh
Sum of electronic and thermal Free Energies -514.928192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7552 -0.5288 1.2261 3.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8639 -83.5420 -78.9951 -3.9412 -2.2526 -0.1370

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