GENERAL INFO

Title: 000052300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Br 1 N 3
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: -837.489252729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7137 0.7805 0.7198 2.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8222 -134.7940 -136.7186 -6.8205 -6.1098 3.4650

JOB |

Energies

Energy Value Units
SCF Done: -837.489229858 Eh
Zero-point correction 0.355814 Eh
Thermal correction to Energy 0.376347 Eh
Thermal correction to Enthalpy 0.377291 Eh
Thermal correction to Gibbs Free Energy 0.302302 Eh
Sum of electronic and zero-point Energies -837.133415 Eh
Sum of electronic and thermal Energies -837.112883 Eh
Sum of electronic and thermal Enthalpies -837.111939 Eh
Sum of electronic and thermal Free Energies -837.186928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7009 0.9708 0.5034 2.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4414 -128.0625 -136.0101 -2.8363 1.8793 -6.7586

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