GENERAL INFO

Title: 000126515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Br 1 N 3 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: -833.525804542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3086 -9.1740 1.9504 17.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4623 -116.9641 -114.3123 -6.2707 -6.0467 -10.0169

JOB |

Energies

Energy Value Units
SCF Done: -833.525811936 Eh
Zero-point correction 0.307157 Eh
Thermal correction to Energy 0.327273 Eh
Thermal correction to Enthalpy 0.328217 Eh
Thermal correction to Gibbs Free Energy 0.257728 Eh
Sum of electronic and zero-point Energies -833.218655 Eh
Sum of electronic and thermal Energies -833.198539 Eh
Sum of electronic and thermal Enthalpies -833.197595 Eh
Sum of electronic and thermal Free Energies -833.268084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9154 -6.0560 4.8496 15.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1316 -132.1724 -107.5304 -12.8300 -3.6339 -6.1162

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