GENERAL INFO

Title: 000259327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35N3O4
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: -1170.61458059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9032 0.1311 0.1745 6.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8503 -154.8769 -152.6561 -0.4949 13.1746 6.7088

JOB |

Energies

Energy Value Units
SCF Done: -1170.61448593 Eh
Zero-point correction 0.518563 Eh
Thermal correction to Energy 0.548797 Eh
Thermal correction to Enthalpy 0.549741 Eh
Thermal correction to Gibbs Free Energy 0.453418 Eh
Sum of electronic and zero-point Energies -1170.095923 Eh
Sum of electronic and thermal Energies -1170.065689 Eh
Sum of electronic and thermal Enthalpies -1170.064745 Eh
Sum of electronic and thermal Free Energies -1170.161068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7677 -1.3179 -0.3955 6.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6146 -154.9970 -151.7228 0.6022 -12.6751 9.0574

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