GENERAL INFO

Title: 000285753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21BrN2O3
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: -931.464899483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7239 2.9162 -1.8403 3.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7343 -143.8134 -129.2176 -17.1993 6.5017 9.0389

JOB |

Energies

Energy Value Units
SCF Done: -931.464848161 Eh
Zero-point correction 0.342716 Eh
Thermal correction to Energy 0.362772 Eh
Thermal correction to Enthalpy 0.363716 Eh
Thermal correction to Gibbs Free Energy 0.294034 Eh
Sum of electronic and zero-point Energies -931.122132 Eh
Sum of electronic and thermal Energies -931.102076 Eh
Sum of electronic and thermal Enthalpies -931.101132 Eh
Sum of electronic and thermal Free Energies -931.170814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2579 3.0941 1.1215 3.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4202 -140.7729 -125.5256 16.2512 1.1136 -2.9647

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