GENERAL INFO

Title: 000222575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13BrO
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: -362.678444140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 -1.1084 -2.5494 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6159 -68.3007 -68.1178 -4.7868 1.0876 3.0947

JOB |

Energies

Energy Value Units
SCF Done: -362.678431854 Eh
Zero-point correction 0.184120 Eh
Thermal correction to Energy 0.195985 Eh
Thermal correction to Enthalpy 0.196930 Eh
Thermal correction to Gibbs Free Energy 0.145985 Eh
Sum of electronic and zero-point Energies -362.494312 Eh
Sum of electronic and thermal Energies -362.482446 Eh
Sum of electronic and thermal Enthalpies -362.481502 Eh
Sum of electronic and thermal Free Energies -362.532447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5492 0.9979 2.5427 2.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1910 -63.3585 -68.4094 4.6129 -3.8097 3.1204

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