GENERAL INFO

Title: 000036927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -808.732129485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3031 -3.5002 0.7553 4.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4956 -114.7913 -123.9341 4.8870 -0.5751 -1.0603

JOB |

Energies

Energy Value Units
SCF Done: -808.732083788 Eh
Zero-point correction 0.378799 Eh
Thermal correction to Energy 0.398453 Eh
Thermal correction to Enthalpy 0.399398 Eh
Thermal correction to Gibbs Free Energy 0.329589 Eh
Sum of electronic and zero-point Energies -808.353285 Eh
Sum of electronic and thermal Energies -808.333630 Eh
Sum of electronic and thermal Enthalpies -808.332686 Eh
Sum of electronic and thermal Free Energies -808.402495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0360 4.1962 -0.7191 4.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3473 -119.4943 -123.8835 -0.4573 1.3700 -0.4694

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