GENERAL INFO

Title: 000248602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2NO
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: -655.520415965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4164 0.2826 0.0005 0.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3541 -115.1962 -121.0925 7.0947 0.0021 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -655.520411568 Eh
Zero-point correction 0.163630 Eh
Thermal correction to Energy 0.177668 Eh
Thermal correction to Enthalpy 0.178612 Eh
Thermal correction to Gibbs Free Energy 0.121086 Eh
Sum of electronic and zero-point Energies -655.356782 Eh
Sum of electronic and thermal Energies -655.342744 Eh
Sum of electronic and thermal Enthalpies -655.341800 Eh
Sum of electronic and thermal Free Energies -655.399326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4405 0.2428 0.0005 0.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4595 -116.6666 -121.0918 5.2432 0.0025 -0.0008

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