GENERAL INFO

Title: 000095342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Br 2 O 1
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: -679.896038416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4648 -4.1551 1.1582 4.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1664 -125.6799 -119.8545 -2.8791 -7.9700 0.2213

JOB |

Energies

Energy Value Units
SCF Done: -679.895985396 Eh
Zero-point correction 0.223525 Eh
Thermal correction to Energy 0.240268 Eh
Thermal correction to Enthalpy 0.241212 Eh
Thermal correction to Gibbs Free Energy 0.174525 Eh
Sum of electronic and zero-point Energies -679.672460 Eh
Sum of electronic and thermal Energies -679.655717 Eh
Sum of electronic and thermal Enthalpies -679.654773 Eh
Sum of electronic and thermal Free Energies -679.721461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0799 3.2459 -2.1574 4.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6965 -117.6134 -118.9505 1.8350 8.1992 1.8393

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