GENERAL INFO

Title: 000075147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 O 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: -476.835509874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2556 -2.9293 0.0038 3.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4929 -73.9870 -85.4514 -10.3053 0.0099 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -476.835456634 Eh
Zero-point correction 0.202262 Eh
Thermal correction to Energy 0.215117 Eh
Thermal correction to Enthalpy 0.216061 Eh
Thermal correction to Gibbs Free Energy 0.162859 Eh
Sum of electronic and zero-point Energies -476.633195 Eh
Sum of electronic and thermal Energies -476.620340 Eh
Sum of electronic and thermal Enthalpies -476.619396 Eh
Sum of electronic and thermal Free Energies -476.672598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9535 2.2235 0.0002 3.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9476 -67.8389 -85.4508 -4.0990 -0.0007 0.0008

Report data Creative Commons License
This HTML file Creative Commons License