GENERAL INFO

Title: 000224419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Br2NO
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: -732.807085255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7748 7.0176 0.9105 7.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5004 -135.9985 -127.5473 7.5505 -6.1169 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -732.807075876 Eh
Zero-point correction 0.196587 Eh
Thermal correction to Energy 0.212603 Eh
Thermal correction to Enthalpy 0.213547 Eh
Thermal correction to Gibbs Free Energy 0.150116 Eh
Sum of electronic and zero-point Energies -732.610489 Eh
Sum of electronic and thermal Energies -732.594473 Eh
Sum of electronic and thermal Enthalpies -732.593529 Eh
Sum of electronic and thermal Free Energies -732.656960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8568 -5.6138 4.2537 7.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7238 -131.0898 -125.7508 13.1475 2.7765 1.6581

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