GENERAL INFO

Title: 000173319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -717.866625300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4799 2.6275 -0.2632 3.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6137 -129.5980 -123.4840 -1.8428 -3.5031 -0.9237

JOB |

Energies

Energy Value Units
SCF Done: -717.866556923 Eh
Zero-point correction 0.225186 Eh
Thermal correction to Energy 0.243517 Eh
Thermal correction to Enthalpy 0.244462 Eh
Thermal correction to Gibbs Free Energy 0.175294 Eh
Sum of electronic and zero-point Energies -717.641371 Eh
Sum of electronic and thermal Energies -717.623040 Eh
Sum of electronic and thermal Enthalpies -717.622095 Eh
Sum of electronic and thermal Free Energies -717.691263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7285 2.3969 -0.6572 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2330 -125.9330 -123.4990 -0.3190 -3.2746 -0.0064

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