GENERAL INFO

Title: 000093335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59424
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: -808.701980611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8434 1.7644 -0.5323 4.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0929 -123.1644 -118.7127 8.3579 2.9001 -0.8138

JOB |

Energies

Energy Value Units
SCF Done: -808.701901061 Eh
Zero-point correction 0.376746 Eh
Thermal correction to Energy 0.396312 Eh
Thermal correction to Enthalpy 0.397256 Eh
Thermal correction to Gibbs Free Energy 0.328835 Eh
Sum of electronic and zero-point Energies -808.325155 Eh
Sum of electronic and thermal Energies -808.305589 Eh
Sum of electronic and thermal Enthalpies -808.304645 Eh
Sum of electronic and thermal Free Energies -808.373066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0684 -2.9151 -0.5046 4.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6152 -126.0627 -118.7765 -2.1459 -1.8493 1.4545

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