GENERAL INFO

Title: 000181368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -785.076837610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5543 3.2825 0.0126 4.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1726 -126.0630 -127.4494 -11.1886 2.7220 1.2856

JOB |

Energies

Energy Value Units
SCF Done: -785.076760353 Eh
Zero-point correction 0.332295 Eh
Thermal correction to Energy 0.351540 Eh
Thermal correction to Enthalpy 0.352485 Eh
Thermal correction to Gibbs Free Energy 0.280638 Eh
Sum of electronic and zero-point Energies -784.744465 Eh
Sum of electronic and thermal Energies -784.725220 Eh
Sum of electronic and thermal Enthalpies -784.724276 Eh
Sum of electronic and thermal Free Energies -784.796122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0339 -2.4456 -1.0753 4.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5776 -120.5267 -125.2228 9.1341 -4.5013 -4.0745

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