GENERAL INFO

Title: 000156968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -359.331224304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5026 -1.5597 -1.2350 2.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7103 -59.8302 -61.5736 -0.0736 -2.3703 3.3388

JOB |

Energies

Energy Value Units
SCF Done: -359.331212691 Eh
Zero-point correction 0.133648 Eh
Thermal correction to Energy 0.143462 Eh
Thermal correction to Enthalpy 0.144406 Eh
Thermal correction to Gibbs Free Energy 0.097168 Eh
Sum of electronic and zero-point Energies -359.197565 Eh
Sum of electronic and thermal Energies -359.187751 Eh
Sum of electronic and thermal Enthalpies -359.186807 Eh
Sum of electronic and thermal Free Energies -359.234045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 -1.2064 1.6419 2.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2993 -60.3176 -60.1290 -0.5322 -1.1916 -4.2409

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