GENERAL INFO

Title: 000226271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33N
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: -759.358453152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1749 -0.2328 0.4744 0.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3157 -118.9741 -121.6187 0.2805 -0.4011 0.6579

JOB |

Energies

Energy Value Units
SCF Done: -759.358404423 Eh
Zero-point correction 0.478673 Eh
Thermal correction to Energy 0.498340 Eh
Thermal correction to Enthalpy 0.499285 Eh
Thermal correction to Gibbs Free Energy 0.429892 Eh
Sum of electronic and zero-point Energies -758.879731 Eh
Sum of electronic and thermal Energies -758.860064 Eh
Sum of electronic and thermal Enthalpies -758.859120 Eh
Sum of electronic and thermal Free Energies -758.928512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0626 -0.2337 0.5012 0.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1345 -119.0278 -121.8029 0.2497 0.0136 0.5896

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