GENERAL INFO

Title: 000299272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrNO3
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: -679.870867149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9729 7.1148 1.0872 7.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1884 -94.5988 -96.7832 -6.9399 -0.2685 -1.4932

JOB |

Energies

Energy Value Units
SCF Done: -679.870749014 Eh
Zero-point correction 0.179222 Eh
Thermal correction to Energy 0.194224 Eh
Thermal correction to Enthalpy 0.195168 Eh
Thermal correction to Gibbs Free Energy 0.133727 Eh
Sum of electronic and zero-point Energies -679.691527 Eh
Sum of electronic and thermal Energies -679.676525 Eh
Sum of electronic and thermal Enthalpies -679.675581 Eh
Sum of electronic and thermal Free Energies -679.737022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7836 2.8156 -2.5879 7.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1680 -101.7672 -98.1209 -4.8333 0.2787 2.1225

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