GENERAL INFO

Title: 000037231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Br 1 N 1 O 4
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: -950.186796735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1825 -0.0093 -1.3340 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8168 -133.9014 -126.9921 8.5818 -7.4670 6.3116

JOB |

Energies

Energy Value Units
SCF Done: -950.186752564 Eh
Zero-point correction 0.302963 Eh
Thermal correction to Energy 0.325349 Eh
Thermal correction to Enthalpy 0.326293 Eh
Thermal correction to Gibbs Free Energy 0.248589 Eh
Sum of electronic and zero-point Energies -949.883789 Eh
Sum of electronic and thermal Energies -949.861404 Eh
Sum of electronic and thermal Enthalpies -949.860460 Eh
Sum of electronic and thermal Free Energies -949.938164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2446 -0.7687 -1.0188 1.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6680 -125.9042 -133.2725 3.7290 -11.3142 5.2561

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