GENERAL INFO

Title: 000017764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11584
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.863952343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5963 2.2934 3.1923 3.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6519 -121.2934 -124.9834 3.1470 5.0533 -7.1069

JOB |

Energies

Energy Value Units
SCF Done: -809.863913017 Eh
Zero-point correction 0.399509 Eh
Thermal correction to Energy 0.419990 Eh
Thermal correction to Enthalpy 0.420934 Eh
Thermal correction to Gibbs Free Energy 0.349461 Eh
Sum of electronic and zero-point Energies -809.464404 Eh
Sum of electronic and thermal Energies -809.443923 Eh
Sum of electronic and thermal Enthalpies -809.442979 Eh
Sum of electronic and thermal Free Energies -809.514452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6482 2.4632 -3.0531 3.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9149 -121.7795 -124.6322 -3.6537 5.4238 7.2182

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