GENERAL INFO

Title: 000046728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -811.744800600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9308 4.6235 -0.3193 11.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.9156 -78.2303 -98.3916 8.6482 -3.2181 -2.1882

JOB |

Energies

Energy Value Units
SCF Done: -811.744886687 Eh
Zero-point correction 0.454454 Eh
Thermal correction to Energy 0.474053 Eh
Thermal correction to Enthalpy 0.474997 Eh
Thermal correction to Gibbs Free Energy 0.406038 Eh
Sum of electronic and zero-point Energies -811.290433 Eh
Sum of electronic and thermal Energies -811.270834 Eh
Sum of electronic and thermal Enthalpies -811.269890 Eh
Sum of electronic and thermal Free Energies -811.338848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5991 4.5069 -0.5022 9.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4937 -79.3648 -98.5138 -7.2521 -1.0981 -1.6265

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