GENERAL INFO

Title: 000247051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrNO5
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: -906.443212720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7516 3.4238 -0.1858 3.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9972 -113.1824 -120.2927 8.2975 -0.3204 -0.6463

JOB |

Energies

Energy Value Units
SCF Done: -906.443264966 Eh
Zero-point correction 0.201977 Eh
Thermal correction to Energy 0.220971 Eh
Thermal correction to Enthalpy 0.221915 Eh
Thermal correction to Gibbs Free Energy 0.149740 Eh
Sum of electronic and zero-point Energies -906.241288 Eh
Sum of electronic and thermal Energies -906.222294 Eh
Sum of electronic and thermal Enthalpies -906.221350 Eh
Sum of electronic and thermal Free Energies -906.293525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1977 3.1612 0.0220 3.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3463 -109.4629 -120.3419 3.4611 0.0705 0.0719

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