GENERAL INFO

Title: 000212433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125389
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: -1170.57650357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0879 0.6948 0.9871 1.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7227 -142.5617 -153.8883 20.4225 2.8136 -0.4842

JOB |

Energies

Energy Value Units
SCF Done: -1170.57644456 Eh
Zero-point correction 0.520172 Eh
Thermal correction to Energy 0.549718 Eh
Thermal correction to Enthalpy 0.550662 Eh
Thermal correction to Gibbs Free Energy 0.457129 Eh
Sum of electronic and zero-point Energies -1170.056273 Eh
Sum of electronic and thermal Energies -1170.026727 Eh
Sum of electronic and thermal Enthalpies -1170.025782 Eh
Sum of electronic and thermal Free Energies -1170.119315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 0.7177 -0.9737 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1030 -145.2790 -153.8656 -22.2351 2.2980 0.8014

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