GENERAL INFO

Title: 000070802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -587.827882604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7464 -2.9534 -0.0002 4.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8184 -85.8112 -88.8577 -9.4886 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -587.827930163 Eh
Zero-point correction 0.183022 Eh
Thermal correction to Energy 0.197006 Eh
Thermal correction to Enthalpy 0.197950 Eh
Thermal correction to Gibbs Free Energy 0.141607 Eh
Sum of electronic and zero-point Energies -587.644908 Eh
Sum of electronic and thermal Energies -587.630925 Eh
Sum of electronic and thermal Enthalpies -587.629980 Eh
Sum of electronic and thermal Free Energies -587.686323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7405 -0.5378 0.0002 4.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3151 -65.5975 -88.8587 10.7098 -0.0001 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License