GENERAL INFO

Title: 000046712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.393466854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7925 -0.9918 -0.1139 8.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
99.9620 -90.2583 -105.7638 -5.9666 -2.1336 -6.5480

JOB |

Energies

Energy Value Units
SCF Done: -809.393421291 Eh
Zero-point correction 0.408772 Eh
Thermal correction to Energy 0.427572 Eh
Thermal correction to Enthalpy 0.428516 Eh
Thermal correction to Gibbs Free Energy 0.358260 Eh
Sum of electronic and zero-point Energies -808.984650 Eh
Sum of electronic and thermal Energies -808.965849 Eh
Sum of electronic and thermal Enthalpies -808.964905 Eh
Sum of electronic and thermal Free Energies -809.035161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0629 -0.8503 -0.2558 6.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
95.7711 -88.6994 -107.3740 -4.5995 -2.9728 -3.9240

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