GENERAL INFO

Title: 000084140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55048
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: -318.867775094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5875 1.9996 -1.1985 2.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3124 -53.4422 -50.0900 0.5131 5.8044 -1.1312

JOB |

Energies

Energy Value Units
SCF Done: -318.867786490 Eh
Zero-point correction 0.083765 Eh
Thermal correction to Energy 0.091494 Eh
Thermal correction to Enthalpy 0.092439 Eh
Thermal correction to Gibbs Free Energy 0.049247 Eh
Sum of electronic and zero-point Energies -318.784021 Eh
Sum of electronic and thermal Energies -318.776292 Eh
Sum of electronic and thermal Enthalpies -318.775348 Eh
Sum of electronic and thermal Free Energies -318.818540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8040 -2.0374 0.9906 2.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6354 -53.1506 -48.7264 -2.5201 -4.4338 -1.9859

Report data Creative Commons License
This HTML file Creative Commons License