GENERAL INFO

Title: 000287187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21BrO2
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: -709.013249681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6986 0.0785 3.8694 3.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2130 -106.3019 -122.6159 -0.0637 -0.4212 0.1794

JOB |

Energies

Energy Value Units
SCF Done: -709.013251167 Eh
Zero-point correction 0.323911 Eh
Thermal correction to Energy 0.340445 Eh
Thermal correction to Enthalpy 0.341389 Eh
Thermal correction to Gibbs Free Energy 0.279558 Eh
Sum of electronic and zero-point Energies -708.689340 Eh
Sum of electronic and thermal Energies -708.672806 Eh
Sum of electronic and thermal Enthalpies -708.671862 Eh
Sum of electronic and thermal Free Energies -708.733694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1762 2.9290 2.6195 3.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4527 -113.7124 -112.0493 -0.2608 -0.4593 -6.5121

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