GENERAL INFO

Title: 000278033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2N2O
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: -710.814657451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5482 -0.4309 1.6417 2.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0163 -122.2246 -126.5803 -17.7706 0.1782 3.9533

JOB |

Energies

Energy Value Units
SCF Done: -710.814663037 Eh
Zero-point correction 0.180468 Eh
Thermal correction to Energy 0.195722 Eh
Thermal correction to Enthalpy 0.196667 Eh
Thermal correction to Gibbs Free Energy 0.136270 Eh
Sum of electronic and zero-point Energies -710.634195 Eh
Sum of electronic and thermal Energies -710.618941 Eh
Sum of electronic and thermal Enthalpies -710.617996 Eh
Sum of electronic and thermal Free Energies -710.678393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5614 0.3783 1.6421 2.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3168 -123.6009 -126.7557 -18.4239 -2.9037 -4.2614

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