GENERAL INFO

Title: 000051825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -630.504962905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8167 4.4069 -0.4046 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4422 -105.0420 -95.8438 -6.5681 -1.0205 0.8951

JOB |

Energies

Energy Value Units
SCF Done: -630.504910351 Eh
Zero-point correction 0.268500 Eh
Thermal correction to Energy 0.282069 Eh
Thermal correction to Enthalpy 0.283013 Eh
Thermal correction to Gibbs Free Energy 0.227699 Eh
Sum of electronic and zero-point Energies -630.236410 Eh
Sum of electronic and thermal Energies -630.222841 Eh
Sum of electronic and thermal Enthalpies -630.221897 Eh
Sum of electronic and thermal Free Energies -630.277211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2905 4.7582 -0.3989 4.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9206 -100.5530 -95.8514 3.4687 -0.6318 1.1798

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