GENERAL INFO

Title: 000280260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16BrNO2
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: -684.612037486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3818 -0.6716 1.6278 2.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5639 -101.8484 -107.2789 6.5040 5.2651 1.2449

JOB |

Energies

Energy Value Units
SCF Done: -684.612072873 Eh
Zero-point correction 0.256332 Eh
Thermal correction to Energy 0.274423 Eh
Thermal correction to Enthalpy 0.275368 Eh
Thermal correction to Gibbs Free Energy 0.208444 Eh
Sum of electronic and zero-point Energies -684.355741 Eh
Sum of electronic and thermal Energies -684.337649 Eh
Sum of electronic and thermal Enthalpies -684.336705 Eh
Sum of electronic and thermal Free Energies -684.403629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4876 -0.0759 -1.6714 2.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4779 -97.5822 -108.1757 -8.4434 -3.8246 -0.2212

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