GENERAL INFO

Title: 000237133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25BrO
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: -598.174976775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0801 -0.8824 0.8097 1.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1410 -113.3118 -102.3236 -2.9033 5.6696 -1.3983

JOB |

Energies

Energy Value Units
SCF Done: -598.175018197 Eh
Zero-point correction 0.352037 Eh
Thermal correction to Energy 0.372244 Eh
Thermal correction to Enthalpy 0.373188 Eh
Thermal correction to Gibbs Free Energy 0.296715 Eh
Sum of electronic and zero-point Energies -597.822981 Eh
Sum of electronic and thermal Energies -597.802774 Eh
Sum of electronic and thermal Enthalpies -597.801830 Eh
Sum of electronic and thermal Free Energies -597.878303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9834 -0.8367 0.9663 1.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4396 -114.6586 -102.2119 -1.2941 4.8907 1.9842

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