GENERAL INFO

Title: 000027450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 2 N 1 O 3
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: -771.328185904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8973 -1.6213 0.1485 8.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8999 -133.8234 -125.8444 6.8316 -2.0837 2.9398

JOB |

Energies

Energy Value Units
SCF Done: -771.328185244 Eh
Zero-point correction 0.231969 Eh
Thermal correction to Energy 0.249567 Eh
Thermal correction to Enthalpy 0.250511 Eh
Thermal correction to Gibbs Free Energy 0.182037 Eh
Sum of electronic and zero-point Energies -771.096216 Eh
Sum of electronic and thermal Energies -771.078618 Eh
Sum of electronic and thermal Enthalpies -771.077674 Eh
Sum of electronic and thermal Free Energies -771.146148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8909 1.6406 -0.2320 8.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5761 -135.7489 -125.1080 8.0706 1.2259 -1.2959

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