GENERAL INFO

Title: 000081717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 O 1
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: -514.897450740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5939 2.4867 0.0143 2.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2991 -86.9114 -89.1434 -6.6023 -0.0521 0.0573

JOB |

Energies

Energy Value Units
SCF Done: -514.897462343 Eh
Zero-point correction 0.208583 Eh
Thermal correction to Energy 0.222369 Eh
Thermal correction to Enthalpy 0.223313 Eh
Thermal correction to Gibbs Free Energy 0.164855 Eh
Sum of electronic and zero-point Energies -514.688879 Eh
Sum of electronic and thermal Energies -514.675093 Eh
Sum of electronic and thermal Enthalpies -514.674149 Eh
Sum of electronic and thermal Free Energies -514.732608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4590 -2.5149 -0.0021 2.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0597 -86.9123 -89.1434 8.9021 0.0137 0.0597

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