GENERAL INFO

Title: 000284983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO7
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: -1057.82512709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6032 3.0275 1.8701 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8243 -127.8038 -138.5256 -2.9653 -19.9967 -1.7135

JOB |

Energies

Energy Value Units
SCF Done: -1057.82513783 Eh
Zero-point correction 0.228465 Eh
Thermal correction to Energy 0.250168 Eh
Thermal correction to Enthalpy 0.251112 Eh
Thermal correction to Gibbs Free Energy 0.173794 Eh
Sum of electronic and zero-point Energies -1057.596672 Eh
Sum of electronic and thermal Energies -1057.574970 Eh
Sum of electronic and thermal Enthalpies -1057.574026 Eh
Sum of electronic and thermal Free Energies -1057.651344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1886 -2.6256 1.5407 4.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0173 -128.7034 -133.3768 -6.6665 23.7322 -0.8223

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