GENERAL INFO

Title: 000137587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -770.640089931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5471 1.7926 -0.6372 4.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9875 -120.1229 -106.7924 -6.0262 -9.9861 2.4216

JOB |

Energies

Energy Value Units
SCF Done: -770.640034224 Eh
Zero-point correction 0.366869 Eh
Thermal correction to Energy 0.387977 Eh
Thermal correction to Enthalpy 0.388921 Eh
Thermal correction to Gibbs Free Energy 0.316530 Eh
Sum of electronic and zero-point Energies -770.273166 Eh
Sum of electronic and thermal Energies -770.252057 Eh
Sum of electronic and thermal Enthalpies -770.251113 Eh
Sum of electronic and thermal Free Energies -770.323504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5147 1.1208 1.6081 4.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6782 -113.1781 -115.9569 10.8360 -2.7803 -6.6253

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