GENERAL INFO

Title: 000293232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Br3O2
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: -808.277236298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9594 0.2779 1.4626 1.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9426 -164.4803 -147.6028 7.0799 -8.5062 -0.0587

JOB |

Energies

Energy Value Units
SCF Done: -808.277246155 Eh
Zero-point correction 0.262980 Eh
Thermal correction to Energy 0.285562 Eh
Thermal correction to Enthalpy 0.286506 Eh
Thermal correction to Gibbs Free Energy 0.208753 Eh
Sum of electronic and zero-point Energies -808.014266 Eh
Sum of electronic and thermal Energies -807.991684 Eh
Sum of electronic and thermal Enthalpies -807.990740 Eh
Sum of electronic and thermal Free Energies -808.068493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1109 0.5303 1.2747 1.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3403 -162.0699 -143.6977 10.8706 -11.2208 -1.2404

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