GENERAL INFO

Title: 000229374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10Br2O
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: -298.150321727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3917 1.8198 1.6597 2.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1643 -66.7792 -68.5502 -0.0268 -2.0455 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -298.150306843 Eh
Zero-point correction 0.141867 Eh
Thermal correction to Energy 0.152460 Eh
Thermal correction to Enthalpy 0.153404 Eh
Thermal correction to Gibbs Free Energy 0.103986 Eh
Sum of electronic and zero-point Energies -298.008440 Eh
Sum of electronic and thermal Energies -297.997847 Eh
Sum of electronic and thermal Enthalpies -297.996902 Eh
Sum of electronic and thermal Free Energies -298.046321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1934 -1.9604 1.6530 2.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4946 -65.4993 -68.8545 0.2020 4.0746 -1.5496

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