GENERAL INFO

Title: 000237067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15BrO3
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: -780.505883304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8496 0.4429 1.9475 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0722 -103.1675 -118.6570 -3.2190 -5.5332 -7.6446

JOB |

Energies

Energy Value Units
SCF Done: -780.505859539 Eh
Zero-point correction 0.255048 Eh
Thermal correction to Energy 0.273917 Eh
Thermal correction to Enthalpy 0.274861 Eh
Thermal correction to Gibbs Free Energy 0.207663 Eh
Sum of electronic and zero-point Energies -780.250811 Eh
Sum of electronic and thermal Energies -780.231942 Eh
Sum of electronic and thermal Enthalpies -780.230998 Eh
Sum of electronic and thermal Free Energies -780.298196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9160 0.4386 1.8833 2.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7058 -103.4638 -117.5719 -2.9860 -4.5224 -7.7583

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