GENERAL INFO

Title: 000279618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO2
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: -682.165509404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6317 -0.3999 0.1819 1.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9960 -91.9459 -99.8975 -12.1594 5.0466 -8.9871

JOB |

Energies

Energy Value Units
SCF Done: -682.165521352 Eh
Zero-point correction 0.214107 Eh
Thermal correction to Energy 0.228201 Eh
Thermal correction to Enthalpy 0.229145 Eh
Thermal correction to Gibbs Free Energy 0.170790 Eh
Sum of electronic and zero-point Energies -681.951414 Eh
Sum of electronic and thermal Energies -681.937320 Eh
Sum of electronic and thermal Enthalpies -681.936376 Eh
Sum of electronic and thermal Free Energies -681.994732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6197 0.4384 0.1965 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2957 -86.2040 -105.5000 12.0516 0.0033 0.5313

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