GENERAL INFO

Title: 000293055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN2O3
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: -773.297165373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9096 4.4835 0.1287 5.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8653 -108.9085 -111.0070 16.8128 -4.6558 3.2597

JOB |

Energies

Energy Value Units
SCF Done: -773.297124784 Eh
Zero-point correction 0.205710 Eh
Thermal correction to Energy 0.222202 Eh
Thermal correction to Enthalpy 0.223147 Eh
Thermal correction to Gibbs Free Energy 0.156605 Eh
Sum of electronic and zero-point Energies -773.091415 Eh
Sum of electronic and thermal Energies -773.074922 Eh
Sum of electronic and thermal Enthalpies -773.073978 Eh
Sum of electronic and thermal Free Energies -773.140520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3212 -3.8268 1.4430 5.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9818 -108.2126 -109.3332 20.7976 -2.3508 -2.3199

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