GENERAL INFO

Title: 000107741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 N 2 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: -620.949238151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1791 2.7603 2.5758 5.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9528 -88.7087 -86.1917 13.7334 16.2266 -3.9508

JOB |

Energies

Energy Value Units
SCF Done: -620.949260175 Eh
Zero-point correction 0.168632 Eh
Thermal correction to Energy 0.182384 Eh
Thermal correction to Enthalpy 0.183328 Eh
Thermal correction to Gibbs Free Energy 0.123851 Eh
Sum of electronic and zero-point Energies -620.780628 Eh
Sum of electronic and thermal Energies -620.766876 Eh
Sum of electronic and thermal Enthalpies -620.765932 Eh
Sum of electronic and thermal Free Energies -620.825410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3108 1.8518 0.2919 5.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0352 -81.4566 -83.6572 -6.0546 -1.7255 -2.4258

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