GENERAL INFO

Title: 000037749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Br 1 N 2 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: -854.996659772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7623 5.2360 0.8174 5.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0529 -131.4821 -134.2988 13.2771 6.9053 0.6213

JOB |

Energies

Energy Value Units
SCF Done: -854.996630957 Eh
Zero-point correction 0.301090 Eh
Thermal correction to Energy 0.319996 Eh
Thermal correction to Enthalpy 0.320940 Eh
Thermal correction to Gibbs Free Energy 0.251241 Eh
Sum of electronic and zero-point Energies -854.695540 Eh
Sum of electronic and thermal Energies -854.676635 Eh
Sum of electronic and thermal Enthalpies -854.675691 Eh
Sum of electronic and thermal Free Energies -854.745390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3171 4.9709 1.0560 5.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6843 -125.5929 -134.4126 -12.9852 3.7952 -2.3551

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