GENERAL INFO

Title: 000222012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14BrNO2
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: -797.570774241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4253 -5.7029 0.3652 7.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2739 -107.5351 -126.4572 3.8447 -0.5256 -1.3401

JOB |

Energies

Energy Value Units
SCF Done: -797.570800476 Eh
Zero-point correction 0.254231 Eh
Thermal correction to Energy 0.271804 Eh
Thermal correction to Enthalpy 0.272748 Eh
Thermal correction to Gibbs Free Energy 0.206070 Eh
Sum of electronic and zero-point Energies -797.316570 Eh
Sum of electronic and thermal Energies -797.298997 Eh
Sum of electronic and thermal Enthalpies -797.298052 Eh
Sum of electronic and thermal Free Energies -797.364730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7451 5.3930 0.0210 7.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8250 -108.0906 -126.5525 10.6343 0.0555 -0.0079

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