GENERAL INFO

Title: 000118843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 N 1 O 4
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: -1059.94741927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6551 1.6874 0.2970 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2643 -153.0975 -144.3913 -2.5521 6.0714 -1.7422

JOB |

Energies

Energy Value Units
SCF Done: -1059.94742932 Eh
Zero-point correction 0.488564 Eh
Thermal correction to Energy 0.514504 Eh
Thermal correction to Enthalpy 0.515448 Eh
Thermal correction to Gibbs Free Energy 0.427336 Eh
Sum of electronic and zero-point Energies -1059.458865 Eh
Sum of electronic and thermal Energies -1059.432925 Eh
Sum of electronic and thermal Enthalpies -1059.431981 Eh
Sum of electronic and thermal Free Energies -1059.520093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6699 1.4928 0.8289 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5845 -150.9157 -146.4147 -4.7441 4.7254 -4.1125

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