GENERAL INFO

Title: 000089470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58030
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: -359.328449778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8571 0.0302 0.9465 3.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7285 -61.0911 -57.6203 4.5006 0.1079 2.3128

JOB |

Energies

Energy Value Units
SCF Done: -359.328459550 Eh
Zero-point correction 0.133683 Eh
Thermal correction to Energy 0.143840 Eh
Thermal correction to Enthalpy 0.144785 Eh
Thermal correction to Gibbs Free Energy 0.095877 Eh
Sum of electronic and zero-point Energies -359.194776 Eh
Sum of electronic and thermal Energies -359.184619 Eh
Sum of electronic and thermal Enthalpies -359.183675 Eh
Sum of electronic and thermal Free Energies -359.232582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8818 -0.2088 0.8435 3.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2488 -59.0215 -58.5654 4.4775 -1.7640 2.9050

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