GENERAL INFO

Title: 000152317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -319.543089535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6930 -0.2249 1.5523 5.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1729 -73.5376 -59.5426 -2.2569 -3.6979 1.4915

JOB |

Energies

Energy Value Units
SCF Done: -319.543081708 Eh
Zero-point correction 0.093146 Eh
Thermal correction to Energy 0.101534 Eh
Thermal correction to Enthalpy 0.102479 Eh
Thermal correction to Gibbs Free Energy 0.058077 Eh
Sum of electronic and zero-point Energies -319.449936 Eh
Sum of electronic and thermal Energies -319.441547 Eh
Sum of electronic and thermal Enthalpies -319.440603 Eh
Sum of electronic and thermal Free Energies -319.485004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3541 6.4270 -0.6716 6.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0511 -66.9904 -58.7990 -9.5460 -2.8141 2.2883

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