GENERAL INFO

Title: 000265568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO3
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: -757.310403037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0253 1.3278 -2.4826 6.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5161 -115.4723 -108.1842 3.8259 6.9366 1.7534

JOB |

Energies

Energy Value Units
SCF Done: -757.310407794 Eh
Zero-point correction 0.217821 Eh
Thermal correction to Energy 0.234052 Eh
Thermal correction to Enthalpy 0.234996 Eh
Thermal correction to Gibbs Free Energy 0.170958 Eh
Sum of electronic and zero-point Energies -757.092586 Eh
Sum of electronic and thermal Energies -757.076356 Eh
Sum of electronic and thermal Enthalpies -757.075412 Eh
Sum of electronic and thermal Free Energies -757.139450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1191 -1.3735 2.2137 6.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6935 -115.3463 -107.6310 -5.6640 -4.1684 2.0223

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