GENERAL INFO

Title: 000093282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Br 1 O 2
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: -318.817403626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4987 3.3222 -0.5414 7.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3401 -46.9700 -50.9781 -4.2636 0.0669 -0.4144

JOB |

Energies

Energy Value Units
SCF Done: -318.817417049 Eh
Zero-point correction 0.082062 Eh
Thermal correction to Energy 0.090351 Eh
Thermal correction to Enthalpy 0.091295 Eh
Thermal correction to Gibbs Free Energy 0.047228 Eh
Sum of electronic and zero-point Energies -318.735355 Eh
Sum of electronic and thermal Energies -318.727066 Eh
Sum of electronic and thermal Enthalpies -318.726122 Eh
Sum of electronic and thermal Free Energies -318.770190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1917 1.3574 0.0046 7.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9650 -48.1921 -50.9979 9.5780 0.0228 -0.0083

Report data Creative Commons License
This HTML file Creative Commons License