GENERAL INFO

Title: 000144998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 N 4
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: -922.780043446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0465 -0.0157 -0.0321 0.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9191 -133.4530 -136.4318 -1.6412 -1.4865 -0.5167

JOB |

Energies

Energy Value Units
SCF Done: -922.780084910 Eh
Zero-point correction 0.479703 Eh
Thermal correction to Energy 0.501449 Eh
Thermal correction to Enthalpy 0.502393 Eh
Thermal correction to Gibbs Free Energy 0.429929 Eh
Sum of electronic and zero-point Energies -922.300382 Eh
Sum of electronic and thermal Energies -922.278636 Eh
Sum of electronic and thermal Enthalpies -922.277692 Eh
Sum of electronic and thermal Free Energies -922.350156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 -0.0153 0.0323 0.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9104 -133.4433 -136.4502 1.5894 -1.5068 0.4683

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