GENERAL INFO

Title: 000112449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88065
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: -808.704193508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2599 1.3434 0.5058 3.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1305 -118.4158 -120.6340 0.8998 -8.5477 0.5596

JOB |

Energies

Energy Value Units
SCF Done: -808.704245462 Eh
Zero-point correction 0.376654 Eh
Thermal correction to Energy 0.397372 Eh
Thermal correction to Enthalpy 0.398316 Eh
Thermal correction to Gibbs Free Energy 0.325475 Eh
Sum of electronic and zero-point Energies -808.327592 Eh
Sum of electronic and thermal Energies -808.306873 Eh
Sum of electronic and thermal Enthalpies -808.305929 Eh
Sum of electronic and thermal Free Energies -808.378770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9801 -1.9164 0.3661 3.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6695 -118.3038 -121.2390 2.6839 7.6097 1.0964

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