GENERAL INFO

Title: 000057591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -695.741821351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2277 -2.9742 -1.1135 7.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4684 -104.6543 -101.7593 2.9950 -1.9068 -4.1014

JOB |

Energies

Energy Value Units
SCF Done: -695.741827377 Eh
Zero-point correction 0.152959 Eh
Thermal correction to Energy 0.168740 Eh
Thermal correction to Enthalpy 0.169684 Eh
Thermal correction to Gibbs Free Energy 0.107724 Eh
Sum of electronic and zero-point Energies -695.588869 Eh
Sum of electronic and thermal Energies -695.573088 Eh
Sum of electronic and thermal Enthalpies -695.572144 Eh
Sum of electronic and thermal Free Energies -695.634104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8055 -0.2900 1.1473 7.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0047 -102.6012 -103.1078 -0.8711 -1.1743 4.8824

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