GENERAL INFO

Title: 000257372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25BrO4
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: -861.687097400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6067 0.4598 2.7366 3.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5165 -107.6221 -128.3957 12.7437 -1.6755 0.9961

JOB |

Energies

Energy Value Units
SCF Done: -861.687089305 Eh
Zero-point correction 0.370071 Eh
Thermal correction to Energy 0.394508 Eh
Thermal correction to Enthalpy 0.395452 Eh
Thermal correction to Gibbs Free Energy 0.309928 Eh
Sum of electronic and zero-point Energies -861.317019 Eh
Sum of electronic and thermal Energies -861.292581 Eh
Sum of electronic and thermal Enthalpies -861.291637 Eh
Sum of electronic and thermal Free Energies -861.377162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3879 0.0911 -2.9649 3.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5039 -105.8590 -129.5371 -9.6993 -1.8312 -1.3602

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