GENERAL INFO

Title: 000122692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Br 1 O 2
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: -785.052556852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7374 -1.4265 -0.0877 2.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0839 -128.2724 -105.6490 -4.2385 2.8598 -4.3647

JOB |

Energies

Energy Value Units
SCF Done: -785.052579701 Eh
Zero-point correction 0.326434 Eh
Thermal correction to Energy 0.348440 Eh
Thermal correction to Enthalpy 0.349384 Eh
Thermal correction to Gibbs Free Energy 0.272506 Eh
Sum of electronic and zero-point Energies -784.726146 Eh
Sum of electronic and thermal Energies -784.704140 Eh
Sum of electronic and thermal Enthalpies -784.703196 Eh
Sum of electronic and thermal Free Energies -784.780074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0174 -0.9925 -0.0974 2.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8447 -127.3496 -104.6424 -0.5965 -0.4683 -2.2388

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