GENERAL INFO

Title: 000179288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 1 N 2
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: -665.674942844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3728 -3.6549 -1.1674 3.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4094 -119.0897 -103.9327 -12.2319 -2.3190 3.7121

JOB |

Energies

Energy Value Units
SCF Done: -665.674904750 Eh
Zero-point correction 0.277084 Eh
Thermal correction to Energy 0.293957 Eh
Thermal correction to Enthalpy 0.294901 Eh
Thermal correction to Gibbs Free Energy 0.230716 Eh
Sum of electronic and zero-point Energies -665.397821 Eh
Sum of electronic and thermal Energies -665.380948 Eh
Sum of electronic and thermal Enthalpies -665.380004 Eh
Sum of electronic and thermal Free Energies -665.444189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8661 3.6946 -0.6800 3.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4507 -122.0452 -105.3976 -16.5788 4.2305 -3.6388

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