GENERAL INFO

Title: 000116775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -551.958082987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9795 -1.2316 0.8013 2.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4305 -77.8852 -89.6285 8.5234 -1.0397 0.8087

JOB |

Energies

Energy Value Units
SCF Done: -551.958057029 Eh
Zero-point correction 0.205537 Eh
Thermal correction to Energy 0.220422 Eh
Thermal correction to Enthalpy 0.221366 Eh
Thermal correction to Gibbs Free Energy 0.161374 Eh
Sum of electronic and zero-point Energies -551.752520 Eh
Sum of electronic and thermal Energies -551.737635 Eh
Sum of electronic and thermal Enthalpies -551.736691 Eh
Sum of electronic and thermal Free Energies -551.796683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9079 -1.2784 0.8966 2.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5919 -77.6283 -89.6453 9.0779 -1.4848 0.4848

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