GENERAL INFO

Title: 000232273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO2
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: -566.815776391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0841 0.7167 -2.8885 2.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2841 -83.1102 -87.6994 3.7460 -11.7814 -0.1420

JOB |

Energies

Energy Value Units
SCF Done: -566.815793489 Eh
Zero-point correction 0.172709 Eh
Thermal correction to Energy 0.186367 Eh
Thermal correction to Enthalpy 0.187311 Eh
Thermal correction to Gibbs Free Energy 0.130703 Eh
Sum of electronic and zero-point Energies -566.643085 Eh
Sum of electronic and thermal Energies -566.629426 Eh
Sum of electronic and thermal Enthalpies -566.628482 Eh
Sum of electronic and thermal Free Energies -566.685091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7751 0.3506 -2.8530 2.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1307 -71.9167 -91.2110 -2.8707 -0.3170 -9.5680

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