GENERAL INFO

Title: 000094913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -476.835568392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8459 1.9493 0.2342 2.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3435 -76.5384 -84.5330 7.7585 0.4329 0.3379

JOB |

Energies

Energy Value Units
SCF Done: -476.835594128 Eh
Zero-point correction 0.203903 Eh
Thermal correction to Energy 0.216022 Eh
Thermal correction to Enthalpy 0.216966 Eh
Thermal correction to Gibbs Free Energy 0.162891 Eh
Sum of electronic and zero-point Energies -476.631691 Eh
Sum of electronic and thermal Energies -476.619572 Eh
Sum of electronic and thermal Enthalpies -476.618628 Eh
Sum of electronic and thermal Free Energies -476.672703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9165 1.8936 0.0511 2.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0922 -75.6097 -84.5598 4.1816 -0.2520 -0.0474

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