GENERAL INFO

Title: 000288961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Br2O
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: -834.514986258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0721 -1.5349 -1.0511 3.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1768 -142.0759 -155.4308 -14.0410 -2.2944 -2.2507

JOB |

Energies

Energy Value Units
SCF Done: -834.514928860 Eh
Zero-point correction 0.290227 Eh
Thermal correction to Energy 0.310822 Eh
Thermal correction to Enthalpy 0.311767 Eh
Thermal correction to Gibbs Free Energy 0.236857 Eh
Sum of electronic and zero-point Energies -834.224702 Eh
Sum of electronic and thermal Energies -834.204106 Eh
Sum of electronic and thermal Enthalpies -834.203162 Eh
Sum of electronic and thermal Free Energies -834.278072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8119 -1.6898 -1.4612 3.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5297 -153.8154 -141.7604 9.0387 13.9255 1.5065

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