GENERAL INFO

Title: 000148681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Br 1 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -724.192657682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3984 2.2528 1.6486 17.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3744 -108.3053 -105.4976 18.1311 -6.2369 5.4135

JOB |

Energies

Energy Value Units
SCF Done: -724.192617751 Eh
Zero-point correction 0.299867 Eh
Thermal correction to Energy 0.318546 Eh
Thermal correction to Enthalpy 0.319490 Eh
Thermal correction to Gibbs Free Energy 0.248610 Eh
Sum of electronic and zero-point Energies -723.892751 Eh
Sum of electronic and thermal Energies -723.874072 Eh
Sum of electronic and thermal Enthalpies -723.873128 Eh
Sum of electronic and thermal Free Energies -723.944007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3004 -3.0073 1.9302 19.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
16.8178 -101.2141 -102.4643 36.0580 4.3011 -1.4381

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