GENERAL INFO

Title: 000237773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrO2
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: -780.270255496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5547 -1.4960 -3.7262 6.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2157 -116.1931 -116.3669 -7.2586 4.6619 -5.6737

JOB |

Energies

Energy Value Units
SCF Done: -780.270230626 Eh
Zero-point correction 0.242086 Eh
Thermal correction to Energy 0.258889 Eh
Thermal correction to Enthalpy 0.259833 Eh
Thermal correction to Gibbs Free Energy 0.193650 Eh
Sum of electronic and zero-point Energies -780.028144 Eh
Sum of electronic and thermal Energies -780.011342 Eh
Sum of electronic and thermal Enthalpies -780.010398 Eh
Sum of electronic and thermal Free Energies -780.076581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0189 -1.2356 -4.3812 6.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1928 -109.1314 -121.3427 -6.2378 -3.4925 2.9138

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