GENERAL INFO

Title: 000211300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126353
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: -962.538772645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1771 0.9245 1.2885 2.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0748 -130.5492 -138.8440 -0.8967 3.4241 0.3596

JOB |

Energies

Energy Value Units
SCF Done: -962.538700749 Eh
Zero-point correction 0.453387 Eh
Thermal correction to Energy 0.476921 Eh
Thermal correction to Enthalpy 0.477865 Eh
Thermal correction to Gibbs Free Energy 0.396058 Eh
Sum of electronic and zero-point Energies -962.085314 Eh
Sum of electronic and thermal Energies -962.061780 Eh
Sum of electronic and thermal Enthalpies -962.060835 Eh
Sum of electronic and thermal Free Energies -962.142642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9768 -0.1504 1.8248 2.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6498 -132.0060 -138.3019 -0.7800 -1.1207 -3.2839

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