GENERAL INFO

Title: 000105213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 2 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1040.46224890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2625 -2.9132 3.4996 20.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0024 -116.3150 -131.1231 -17.8123 15.5970 -1.1614

JOB |

Energies

Energy Value Units
SCF Done: -1040.46215061 Eh
Zero-point correction 0.511955 Eh
Thermal correction to Energy 0.539230 Eh
Thermal correction to Enthalpy 0.540174 Eh
Thermal correction to Gibbs Free Energy 0.450157 Eh
Sum of electronic and zero-point Energies -1039.950196 Eh
Sum of electronic and thermal Energies -1039.922921 Eh
Sum of electronic and thermal Enthalpies -1039.921976 Eh
Sum of electronic and thermal Free Energies -1040.011993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.7080 -1.1808 -4.1026 21.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9854 -119.0563 -129.1200 9.7888 20.0936 5.0187

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