GENERAL INFO

Title: 000183530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -694.527493352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2583 2.5684 0.0057 2.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7283 -99.1978 -107.4595 1.8660 -2.4011 5.3129

JOB |

Energies

Energy Value Units
SCF Done: -694.527364014 Eh
Zero-point correction 0.357139 Eh
Thermal correction to Energy 0.376184 Eh
Thermal correction to Enthalpy 0.377128 Eh
Thermal correction to Gibbs Free Energy 0.310429 Eh
Sum of electronic and zero-point Energies -694.170225 Eh
Sum of electronic and thermal Energies -694.151180 Eh
Sum of electronic and thermal Enthalpies -694.150236 Eh
Sum of electronic and thermal Free Energies -694.216935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2183 -2.0266 -1.5838 2.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7200 -97.3268 -109.6432 0.5387 3.1996 2.6382

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