GENERAL INFO

Title: 000148470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -657.750550396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5313 -4.1154 -0.0156 5.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5456 -94.1991 -99.0296 -14.8057 -0.0390 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -657.750559071 Eh
Zero-point correction 0.152392 Eh
Thermal correction to Energy 0.165104 Eh
Thermal correction to Enthalpy 0.166048 Eh
Thermal correction to Gibbs Free Energy 0.110473 Eh
Sum of electronic and zero-point Energies -657.598167 Eh
Sum of electronic and thermal Energies -657.585455 Eh
Sum of electronic and thermal Enthalpies -657.584511 Eh
Sum of electronic and thermal Free Energies -657.640086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2775 -3.3322 0.0005 5.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3929 -90.1467 -99.0304 20.0445 -0.0016 -0.0003

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