GENERAL INFO

Title: 000068320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43586
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: -359.329796111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1812 -0.6467 0.0050 3.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4805 -62.9275 -56.1082 1.9118 0.0212 -0.0641

JOB |

Energies

Energy Value Units
SCF Done: -359.329808333 Eh
Zero-point correction 0.134030 Eh
Thermal correction to Energy 0.144176 Eh
Thermal correction to Enthalpy 0.145120 Eh
Thermal correction to Gibbs Free Energy 0.094861 Eh
Sum of electronic and zero-point Energies -359.195779 Eh
Sum of electronic and thermal Energies -359.185632 Eh
Sum of electronic and thermal Enthalpies -359.184688 Eh
Sum of electronic and thermal Free Energies -359.234947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1203 -0.8950 0.0043 3.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2957 -62.8650 -56.1078 2.7841 -0.0002 0.0188

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