GENERAL INFO

Title: 000228839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17BrO2
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: -516.338429641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 2.8731 -0.5691 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1607 -86.1304 -88.2420 4.7091 1.4483 -0.6487

JOB |

Energies

Energy Value Units
SCF Done: -516.338509110 Eh
Zero-point correction 0.245042 Eh
Thermal correction to Energy 0.260706 Eh
Thermal correction to Enthalpy 0.261650 Eh
Thermal correction to Gibbs Free Energy 0.199668 Eh
Sum of electronic and zero-point Energies -516.093467 Eh
Sum of electronic and thermal Energies -516.077803 Eh
Sum of electronic and thermal Enthalpies -516.076859 Eh
Sum of electronic and thermal Free Energies -516.138842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0848 -2.4488 -1.6044 2.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8624 -83.8228 -87.9233 5.5834 -1.5086 0.9598

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