GENERAL INFO

Title: 000047310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 2 N 1 O 4
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: -846.477653912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8668 0.6990 2.0167 2.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2962 -118.5010 -134.4613 -4.9877 4.5971 1.0074

JOB |

Energies

Energy Value Units
SCF Done: -846.477741362 Eh
Zero-point correction 0.235109 Eh
Thermal correction to Energy 0.254742 Eh
Thermal correction to Enthalpy 0.255686 Eh
Thermal correction to Gibbs Free Energy 0.180998 Eh
Sum of electronic and zero-point Energies -846.242632 Eh
Sum of electronic and thermal Energies -846.223000 Eh
Sum of electronic and thermal Enthalpies -846.222056 Eh
Sum of electronic and thermal Free Energies -846.296743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5980 -0.0181 2.3430 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2565 -116.8917 -132.8940 0.7863 6.1526 1.3032

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