GENERAL INFO

Title: 000118164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -438.994084681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8071 -0.7323 2.6643 4.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6834 -70.5858 -71.7062 -0.2080 0.2897 -0.2228

JOB |

Energies

Energy Value Units
SCF Done: -438.994015048 Eh
Zero-point correction 0.211553 Eh
Thermal correction to Energy 0.225186 Eh
Thermal correction to Enthalpy 0.226130 Eh
Thermal correction to Gibbs Free Energy 0.167018 Eh
Sum of electronic and zero-point Energies -438.782462 Eh
Sum of electronic and thermal Energies -438.768829 Eh
Sum of electronic and thermal Enthalpies -438.767885 Eh
Sum of electronic and thermal Free Energies -438.826997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7875 -1.1161 2.5563 4.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4607 -70.7412 -71.4119 -0.4828 3.8170 -0.1336

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