GENERAL INFO

Title: 000279982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18BrNO2
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: -723.797092382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1695 -0.1206 -2.1371 3.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1398 -116.1755 -113.3656 -6.5407 6.4658 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -723.797082137 Eh
Zero-point correction 0.283947 Eh
Thermal correction to Energy 0.302814 Eh
Thermal correction to Enthalpy 0.303759 Eh
Thermal correction to Gibbs Free Energy 0.234811 Eh
Sum of electronic and zero-point Energies -723.513135 Eh
Sum of electronic and thermal Energies -723.494268 Eh
Sum of electronic and thermal Enthalpies -723.493323 Eh
Sum of electronic and thermal Free Energies -723.562271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2585 1.0258 -1.7184 3.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3599 -118.6996 -113.0049 -9.5500 3.2473 -0.4234

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