GENERAL INFO

Title: 000206362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO2
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: -606.085192785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4587 -3.4963 -0.5252 3.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4252 -95.9685 -91.3441 15.5737 -1.8624 -1.7697

JOB |

Energies

Energy Value Units
SCF Done: -606.085193758 Eh
Zero-point correction 0.202332 Eh
Thermal correction to Energy 0.216687 Eh
Thermal correction to Enthalpy 0.217632 Eh
Thermal correction to Gibbs Free Energy 0.156610 Eh
Sum of electronic and zero-point Energies -605.882861 Eh
Sum of electronic and thermal Energies -605.868506 Eh
Sum of electronic and thermal Enthalpies -605.867562 Eh
Sum of electronic and thermal Free Energies -605.928584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6255 3.4619 0.5777 3.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0198 -93.7593 -91.1933 -19.5622 -0.0947 -1.9842

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