GENERAL INFO

Title: 000269133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrNO2
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: -874.883704357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5350 0.5176 -0.9031 4.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4934 -126.0766 -142.0593 -14.7081 -15.6319 1.0105

JOB |

Energies

Energy Value Units
SCF Done: -874.883665310 Eh
Zero-point correction 0.286366 Eh
Thermal correction to Energy 0.306376 Eh
Thermal correction to Enthalpy 0.307320 Eh
Thermal correction to Gibbs Free Energy 0.232356 Eh
Sum of electronic and zero-point Energies -874.597299 Eh
Sum of electronic and thermal Energies -874.577289 Eh
Sum of electronic and thermal Enthalpies -874.576345 Eh
Sum of electronic and thermal Free Energies -874.651310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4271 -0.9991 1.0247 4.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7024 -133.5773 -130.9899 22.5175 2.8548 7.5355

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