GENERAL INFO

Title: 000147314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -544.864033710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1500 5.0990 -0.2220 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7724 -74.9964 -79.5713 -1.8718 -0.9857 -1.5288

JOB |

Energies

Energy Value Units
SCF Done: -544.864031860 Eh
Zero-point correction 0.158520 Eh
Thermal correction to Energy 0.170783 Eh
Thermal correction to Enthalpy 0.171727 Eh
Thermal correction to Gibbs Free Energy 0.117044 Eh
Sum of electronic and zero-point Energies -544.705512 Eh
Sum of electronic and thermal Energies -544.693249 Eh
Sum of electronic and thermal Enthalpies -544.692305 Eh
Sum of electronic and thermal Free Energies -544.746988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2929 5.0696 -0.0234 5.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7723 -75.1289 -79.8060 -4.8997 -2.1910 1.6531

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