GENERAL INFO

Title: 000002444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Br 1 N 1 O 1
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: -802.056717702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2106 1.1567 1.1818 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7568 -119.5966 -123.0358 10.6714 0.6858 1.5472

JOB |

Energies

Energy Value Units
SCF Done: -802.056703135 Eh
Zero-point correction 0.326280 Eh
Thermal correction to Energy 0.345762 Eh
Thermal correction to Enthalpy 0.346707 Eh
Thermal correction to Gibbs Free Energy 0.274325 Eh
Sum of electronic and zero-point Energies -801.730423 Eh
Sum of electronic and thermal Energies -801.710941 Eh
Sum of electronic and thermal Enthalpies -801.709997 Eh
Sum of electronic and thermal Free Energies -801.782378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4378 0.7053 -0.8544 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6445 -116.3244 -123.2153 -5.6133 -2.2989 -2.2897

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