GENERAL INFO

Title: 000225815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13BrO3
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: -512.950847983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2884 -1.5111 0.0336 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5142 -76.3049 -82.1584 3.1766 -6.3348 -1.2846

JOB |

Energies

Energy Value Units
SCF Done: -512.950861942 Eh
Zero-point correction 0.193660 Eh
Thermal correction to Energy 0.207479 Eh
Thermal correction to Enthalpy 0.208423 Eh
Thermal correction to Gibbs Free Energy 0.149249 Eh
Sum of electronic and zero-point Energies -512.757202 Eh
Sum of electronic and thermal Energies -512.743383 Eh
Sum of electronic and thermal Enthalpies -512.742439 Eh
Sum of electronic and thermal Free Energies -512.801613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6464 -0.7092 -0.1248 2.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8870 -72.2495 -82.7499 -4.2263 -5.0134 2.7548

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