GENERAL INFO

Title: 000056530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Br 1 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: -759.681855173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6136 1.9230 -1.5460 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6479 -110.2462 -108.8431 6.8198 -2.6112 -1.8184

JOB |

Energies

Energy Value Units
SCF Done: -759.681828786 Eh
Zero-point correction 0.260718 Eh
Thermal correction to Energy 0.278917 Eh
Thermal correction to Enthalpy 0.279861 Eh
Thermal correction to Gibbs Free Energy 0.209883 Eh
Sum of electronic and zero-point Energies -759.421111 Eh
Sum of electronic and thermal Energies -759.402912 Eh
Sum of electronic and thermal Enthalpies -759.401967 Eh
Sum of electronic and thermal Free Energies -759.471946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4894 1.9219 -1.8775 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0669 -110.2440 -108.2907 7.0585 -6.1976 -0.9900

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