GENERAL INFO

Title: 000113927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 O 3
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: -705.607520592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4131 1.8092 -1.7851 5.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8034 -106.2000 -103.3798 -1.7330 -1.2431 -0.0592

JOB |

Energies

Energy Value Units
SCF Done: -705.607411690 Eh
Zero-point correction 0.267593 Eh
Thermal correction to Energy 0.285294 Eh
Thermal correction to Enthalpy 0.286238 Eh
Thermal correction to Gibbs Free Energy 0.219230 Eh
Sum of electronic and zero-point Energies -705.339819 Eh
Sum of electronic and thermal Energies -705.322118 Eh
Sum of electronic and thermal Enthalpies -705.321174 Eh
Sum of electronic and thermal Free Energies -705.388181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8205 3.9296 1.5912 5.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8623 -104.1773 -103.0428 -4.1115 -1.5106 0.7689

Report data Creative Commons License
This HTML file Creative Commons License