GENERAL INFO

Title: 000200430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120168
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: -809.377027990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -2.9592 0.0028 2.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
67.8819 -111.0693 -91.3695 0.0060 2.8687 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -809.377030164 Eh
Zero-point correction 0.403912 Eh
Thermal correction to Energy 0.424605 Eh
Thermal correction to Enthalpy 0.425549 Eh
Thermal correction to Gibbs Free Energy 0.351620 Eh
Sum of electronic and zero-point Energies -808.973118 Eh
Sum of electronic and thermal Energies -808.952425 Eh
Sum of electronic and thermal Enthalpies -808.951481 Eh
Sum of electronic and thermal Free Energies -809.025410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.7575 0.0009 3.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
67.8709 -110.5111 -91.3585 0.0002 3.1590 0.0089

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