GENERAL INFO

Title: 000238806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Br2O2
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: -529.110111125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1577 1.4468 2.2950 2.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5235 -100.1419 -101.0148 12.0749 2.5470 2.8578

JOB |

Energies

Energy Value Units
SCF Done: -529.110058236 Eh
Zero-point correction 0.235819 Eh
Thermal correction to Energy 0.252658 Eh
Thermal correction to Enthalpy 0.253603 Eh
Thermal correction to Gibbs Free Energy 0.185257 Eh
Sum of electronic and zero-point Energies -528.874239 Eh
Sum of electronic and thermal Energies -528.857400 Eh
Sum of electronic and thermal Enthalpies -528.856456 Eh
Sum of electronic and thermal Free Energies -528.924801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2798 -2.3721 -1.1991 2.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3136 -94.6182 -103.0906 -7.2862 6.1307 0.8770

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