GENERAL INFO

Title: 000239416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrO
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: -704.010661765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 1.7490 0.0003 1.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8975 -108.1446 -118.6850 19.7214 0.0013 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -704.010747834 Eh
Zero-point correction 0.217699 Eh
Thermal correction to Energy 0.232539 Eh
Thermal correction to Enthalpy 0.233483 Eh
Thermal correction to Gibbs Free Energy 0.174541 Eh
Sum of electronic and zero-point Energies -703.793049 Eh
Sum of electronic and thermal Energies -703.778209 Eh
Sum of electronic and thermal Enthalpies -703.777265 Eh
Sum of electronic and thermal Free Energies -703.836207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2269 -1.7471 -0.0003 1.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9396 -99.4821 -118.6881 -19.4325 -0.0016 -0.0004

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