GENERAL INFO

Title: 000180485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 2 N 1 O 2
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: -578.357449796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3015 4.0747 -2.0562 4.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8521 -96.5323 -100.1497 19.7253 5.8971 1.4689

JOB |

Energies

Energy Value Units
SCF Done: -578.357406597 Eh
Zero-point correction 0.140452 Eh
Thermal correction to Energy 0.154144 Eh
Thermal correction to Enthalpy 0.155088 Eh
Thermal correction to Gibbs Free Energy 0.097885 Eh
Sum of electronic and zero-point Energies -578.216955 Eh
Sum of electronic and thermal Energies -578.203263 Eh
Sum of electronic and thermal Enthalpies -578.202319 Eh
Sum of electronic and thermal Free Energies -578.259521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6219 -3.7814 1.9972 4.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8964 -77.2698 -99.9157 -12.9200 -3.7310 3.3244

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