GENERAL INFO

Title: 000229548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO
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: -706.379712904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8974 -2.5854 -0.5660 3.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4248 -111.6656 -119.1579 10.7113 4.4182 -2.6579

JOB |

Energies

Energy Value Units
SCF Done: -706.379704555 Eh
Zero-point correction 0.260364 Eh
Thermal correction to Energy 0.277203 Eh
Thermal correction to Enthalpy 0.278147 Eh
Thermal correction to Gibbs Free Energy 0.214239 Eh
Sum of electronic and zero-point Energies -706.119341 Eh
Sum of electronic and thermal Energies -706.102502 Eh
Sum of electronic and thermal Enthalpies -706.101558 Eh
Sum of electronic and thermal Free Energies -706.165466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8288 -1.0036 2.5280 3.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7513 -115.5029 -115.8015 -1.0040 9.5660 -3.3413

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