GENERAL INFO

Title: 000291555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrNO3
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: -797.812605794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8104 2.3952 -0.8413 4.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4697 -116.6319 -115.0214 -3.8930 -2.9000 3.6756

JOB |

Energies

Energy Value Units
SCF Done: -797.812494314 Eh
Zero-point correction 0.264726 Eh
Thermal correction to Energy 0.284148 Eh
Thermal correction to Enthalpy 0.285092 Eh
Thermal correction to Gibbs Free Energy 0.212823 Eh
Sum of electronic and zero-point Energies -797.547768 Eh
Sum of electronic and thermal Energies -797.528346 Eh
Sum of electronic and thermal Enthalpies -797.527402 Eh
Sum of electronic and thermal Free Energies -797.599672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4376 2.9313 -0.7460 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2094 -116.9692 -111.2879 -2.1124 -5.6011 2.0800

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