GENERAL INFO

Title: 000082145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -791.092678855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7802 0.4174 -1.6382 2.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9279 -126.5218 -132.3362 8.5622 -10.7524 -2.0483

JOB |

Energies

Energy Value Units
SCF Done: -791.092678820 Eh
Zero-point correction 0.440915 Eh
Thermal correction to Energy 0.465257 Eh
Thermal correction to Enthalpy 0.466201 Eh
Thermal correction to Gibbs Free Energy 0.381600 Eh
Sum of electronic and zero-point Energies -790.651764 Eh
Sum of electronic and thermal Energies -790.627422 Eh
Sum of electronic and thermal Enthalpies -790.626478 Eh
Sum of electronic and thermal Free Energies -790.711079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7961 0.7510 -1.4961 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3043 -125.0484 -133.0588 8.9666 -6.6980 -0.8425

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