GENERAL INFO

Title: 000245886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14BrNO3
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: -910.682837391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8980 -1.6066 2.0800 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7048 -127.7893 -132.8789 1.8434 -14.8071 0.4951

JOB |

Energies

Energy Value Units
SCF Done: -910.682840823 Eh
Zero-point correction 0.261484 Eh
Thermal correction to Energy 0.281024 Eh
Thermal correction to Enthalpy 0.281969 Eh
Thermal correction to Gibbs Free Energy 0.211012 Eh
Sum of electronic and zero-point Energies -910.421357 Eh
Sum of electronic and thermal Energies -910.401816 Eh
Sum of electronic and thermal Enthalpies -910.400872 Eh
Sum of electronic and thermal Free Energies -910.471829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9019 0.7745 2.5064 4.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2093 -128.1466 -132.5737 -5.2579 12.9338 2.4054

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