GENERAL INFO

Title: 000084580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -437.834337248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3151 0.6248 0.1163 3.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3754 -75.9877 -68.9130 -5.8807 -0.2305 -0.7845

JOB |

Energies

Energy Value Units
SCF Done: -437.834310218 Eh
Zero-point correction 0.189953 Eh
Thermal correction to Energy 0.201988 Eh
Thermal correction to Enthalpy 0.202932 Eh
Thermal correction to Gibbs Free Energy 0.148592 Eh
Sum of electronic and zero-point Energies -437.644357 Eh
Sum of electronic and thermal Energies -437.632322 Eh
Sum of electronic and thermal Enthalpies -437.631378 Eh
Sum of electronic and thermal Free Energies -437.685718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2825 -0.7813 0.0910 3.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7299 -75.7143 -68.8348 -6.4291 -0.0392 0.2304

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