GENERAL INFO

Title: 000233167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrO5
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: -893.886854780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4687 0.2107 -1.3177 1.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0563 -114.4081 -122.4666 3.0588 8.7003 1.0779

JOB |

Energies

Energy Value Units
SCF Done: -893.886821379 Eh
Zero-point correction 0.281000 Eh
Thermal correction to Energy 0.301435 Eh
Thermal correction to Enthalpy 0.302380 Eh
Thermal correction to Gibbs Free Energy 0.226342 Eh
Sum of electronic and zero-point Energies -893.605821 Eh
Sum of electronic and thermal Energies -893.585386 Eh
Sum of electronic and thermal Enthalpies -893.584442 Eh
Sum of electronic and thermal Free Energies -893.660480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 0.6528 -1.2491 1.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3725 -119.7437 -121.0690 5.3460 -3.3039 5.3745

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