GENERAL INFO

Title: 000032574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Br 1 N 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: -729.326282078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0159 1.3246 -0.7522 3.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3303 -122.1807 -125.3378 -3.5246 3.0160 -3.1518

JOB |

Energies

Energy Value Units
SCF Done: -729.326365281 Eh
Zero-point correction 0.368948 Eh
Thermal correction to Energy 0.388043 Eh
Thermal correction to Enthalpy 0.388987 Eh
Thermal correction to Gibbs Free Energy 0.319864 Eh
Sum of electronic and zero-point Energies -728.957417 Eh
Sum of electronic and thermal Energies -728.938323 Eh
Sum of electronic and thermal Enthalpies -728.937378 Eh
Sum of electronic and thermal Free Energies -729.006501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0865 1.3460 0.2730 3.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7510 -119.6167 -127.2343 -1.9070 0.1079 0.5555

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