GENERAL INFO

Title: 000044030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29013
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: -729.313204582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4026 0.0336 -0.5914 2.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4344 -122.4065 -119.3806 -0.4213 -0.8105 3.6224

JOB |

Energies

Energy Value Units
SCF Done: -729.313285538 Eh
Zero-point correction 0.371458 Eh
Thermal correction to Energy 0.389822 Eh
Thermal correction to Enthalpy 0.390766 Eh
Thermal correction to Gibbs Free Energy 0.323975 Eh
Sum of electronic and zero-point Energies -728.941827 Eh
Sum of electronic and thermal Energies -728.923464 Eh
Sum of electronic and thermal Enthalpies -728.922520 Eh
Sum of electronic and thermal Free Energies -728.989311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4149 0.1206 -0.5253 2.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3387 -122.3175 -119.5326 0.7585 1.6934 -3.6832

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