GENERAL INFO

Title: 000234164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N2O2
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: -962.568269522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.4923 -0.0001 0.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8770 -135.7858 -146.2175 0.0046 12.4978 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -962.568258653 Eh
Zero-point correction 0.451112 Eh
Thermal correction to Energy 0.476818 Eh
Thermal correction to Enthalpy 0.477762 Eh
Thermal correction to Gibbs Free Energy 0.392986 Eh
Sum of electronic and zero-point Energies -962.117147 Eh
Sum of electronic and thermal Energies -962.091441 Eh
Sum of electronic and thermal Enthalpies -962.090497 Eh
Sum of electronic and thermal Free Energies -962.175272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4923 0.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4334 -145.6609 -135.7625 13.3953 -0.0001 0.0002

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