GENERAL INFO

Title: 000142477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Br 1 O 1
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: -401.920192633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9243 0.2289 1.7461 1.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1525 -77.8515 -71.0198 -5.8830 0.9873 -3.5921

JOB |

Energies

Energy Value Units
SCF Done: -401.920140459 Eh
Zero-point correction 0.216967 Eh
Thermal correction to Energy 0.228161 Eh
Thermal correction to Enthalpy 0.229105 Eh
Thermal correction to Gibbs Free Energy 0.178883 Eh
Sum of electronic and zero-point Energies -401.703174 Eh
Sum of electronic and thermal Energies -401.691979 Eh
Sum of electronic and thermal Enthalpies -401.691035 Eh
Sum of electronic and thermal Free Energies -401.741257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0168 -0.7569 1.5327 1.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9437 -79.4991 -69.1577 -4.8712 -2.8533 -1.0916

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