GENERAL INFO

Title: 000288938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2O
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: -717.938520992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6976 -3.2711 -1.3474 4.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1397 -130.6187 -133.8746 8.5485 1.3011 0.4056

JOB |

Energies

Energy Value Units
SCF Done: -717.938486282 Eh
Zero-point correction 0.228937 Eh
Thermal correction to Energy 0.246361 Eh
Thermal correction to Enthalpy 0.247306 Eh
Thermal correction to Gibbs Free Energy 0.179199 Eh
Sum of electronic and zero-point Energies -717.709550 Eh
Sum of electronic and thermal Energies -717.692125 Eh
Sum of electronic and thermal Enthalpies -717.691181 Eh
Sum of electronic and thermal Free Energies -717.759288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4912 -1.9964 -3.0989 4.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3030 -130.4494 -132.2973 8.9099 9.5868 3.1548

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