GENERAL INFO

Title: 000030561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -555.335189545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0417 -2.4433 1.3254 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3254 -102.0909 -91.0663 5.0979 -1.7721 3.6366

JOB |

Energies

Energy Value Units
SCF Done: -555.335106788 Eh
Zero-point correction 0.259205 Eh
Thermal correction to Energy 0.274774 Eh
Thermal correction to Enthalpy 0.275718 Eh
Thermal correction to Gibbs Free Energy 0.212783 Eh
Sum of electronic and zero-point Energies -555.075902 Eh
Sum of electronic and thermal Energies -555.060332 Eh
Sum of electronic and thermal Enthalpies -555.059388 Eh
Sum of electronic and thermal Free Energies -555.122324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0605 1.2347 0.9993 3.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9989 -94.3467 -90.3600 5.9309 1.3685 -0.9875

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