GENERAL INFO

Title: 000273139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170735
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: -362.672367724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2662 0.8767 2.0526 3.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1469 -66.4249 -68.1965 2.8807 3.6166 4.9300

JOB |

Energies

Energy Value Units
SCF Done: -362.672363051 Eh
Zero-point correction 0.184470 Eh
Thermal correction to Energy 0.196303 Eh
Thermal correction to Enthalpy 0.197247 Eh
Thermal correction to Gibbs Free Energy 0.145289 Eh
Sum of electronic and zero-point Energies -362.487893 Eh
Sum of electronic and thermal Energies -362.476060 Eh
Sum of electronic and thermal Enthalpies -362.475116 Eh
Sum of electronic and thermal Free Energies -362.527074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8946 -0.5134 2.5029 3.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6783 -67.4079 -66.9588 2.9450 0.8357 6.3944

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