GENERAL INFO

Title: 000229136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23BrO2
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: -710.175670633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5641 0.1794 -2.3141 2.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7689 -119.2560 -115.0150 -2.3227 -17.4085 -0.0705

JOB |

Energies

Energy Value Units
SCF Done: -710.175651331 Eh
Zero-point correction 0.342438 Eh
Thermal correction to Energy 0.361126 Eh
Thermal correction to Enthalpy 0.362070 Eh
Thermal correction to Gibbs Free Energy 0.290001 Eh
Sum of electronic and zero-point Energies -709.833213 Eh
Sum of electronic and thermal Energies -709.814525 Eh
Sum of electronic and thermal Enthalpies -709.813581 Eh
Sum of electronic and thermal Free Energies -709.885650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4079 -1.7508 -1.5735 2.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5983 -112.8497 -117.3368 -14.4109 -6.8582 3.4858

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