GENERAL INFO

Title: 000263599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO
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: -491.702353602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5739 2.7493 0.0035 3.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0233 -75.6243 -83.5387 0.5745 0.0293 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -491.702325074 Eh
Zero-point correction 0.171236 Eh
Thermal correction to Energy 0.182113 Eh
Thermal correction to Enthalpy 0.183058 Eh
Thermal correction to Gibbs Free Energy 0.131814 Eh
Sum of electronic and zero-point Energies -491.531089 Eh
Sum of electronic and thermal Energies -491.520212 Eh
Sum of electronic and thermal Enthalpies -491.519267 Eh
Sum of electronic and thermal Free Energies -491.570511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4265 -2.8801 0.0025 3.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8734 -76.0629 -83.5379 -2.7187 -0.0230 -0.0163

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