GENERAL INFO

Title: 000246865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO5
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: -907.674430498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5328 -1.7380 1.8935 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4673 -109.0437 -125.8430 6.7029 3.1898 -4.1884

JOB |

Energies

Energy Value Units
SCF Done: -907.674448150 Eh
Zero-point correction 0.224510 Eh
Thermal correction to Energy 0.243148 Eh
Thermal correction to Enthalpy 0.244093 Eh
Thermal correction to Gibbs Free Energy 0.174178 Eh
Sum of electronic and zero-point Energies -907.449938 Eh
Sum of electronic and thermal Energies -907.431300 Eh
Sum of electronic and thermal Enthalpies -907.430356 Eh
Sum of electronic and thermal Free Energies -907.500270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4152 -1.8269 -1.8384 2.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9748 -109.9296 -125.7660 -5.4760 5.4406 3.3403

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