GENERAL INFO

Title: 000075456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49050
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: -437.822657246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9198 -0.1393 -3.5592 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6769 -67.6554 -76.8927 -0.2802 1.0865 0.1265

JOB |

Energies

Energy Value Units
SCF Done: -437.822634620 Eh
Zero-point correction 0.188436 Eh
Thermal correction to Energy 0.201613 Eh
Thermal correction to Enthalpy 0.202557 Eh
Thermal correction to Gibbs Free Energy 0.147558 Eh
Sum of electronic and zero-point Energies -437.634199 Eh
Sum of electronic and thermal Energies -437.621022 Eh
Sum of electronic and thermal Enthalpies -437.620077 Eh
Sum of electronic and thermal Free Energies -437.675076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9016 0.0375 2.8197 4.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7245 -67.6783 -74.3193 0.0025 2.1611 -0.1870

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