GENERAL INFO

Title: 000241961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNO6
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: -943.460835636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3815 1.9410 1.2075 3.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5231 -116.2745 -122.5217 -0.8749 -7.7029 9.2598

JOB |

Energies

Energy Value Units
SCF Done: -943.460886243 Eh
Zero-point correction 0.201076 Eh
Thermal correction to Energy 0.219608 Eh
Thermal correction to Enthalpy 0.220553 Eh
Thermal correction to Gibbs Free Energy 0.148911 Eh
Sum of electronic and zero-point Energies -943.259810 Eh
Sum of electronic and thermal Energies -943.241278 Eh
Sum of electronic and thermal Enthalpies -943.240334 Eh
Sum of electronic and thermal Free Energies -943.311976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0175 2.1770 -1.4442 3.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9449 -119.5328 -120.0417 -6.3484 -4.6138 -11.4299

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