GENERAL INFO

Title: 000084710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54765
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: -1040.51908649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0230 -1.3556 -0.5598 15.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7787 -103.9588 -130.2196 -6.1636 -3.1698 -5.1675

JOB |

Energies

Energy Value Units
SCF Done: -1040.51910120 Eh
Zero-point correction 0.514164 Eh
Thermal correction to Energy 0.542296 Eh
Thermal correction to Enthalpy 0.543241 Eh
Thermal correction to Gibbs Free Energy 0.450320 Eh
Sum of electronic and zero-point Energies -1040.004937 Eh
Sum of electronic and thermal Energies -1039.976805 Eh
Sum of electronic and thermal Enthalpies -1039.975861 Eh
Sum of electronic and thermal Free Energies -1040.068782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5862 -1.0778 0.7101 15.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1641 -103.7592 -130.5447 5.3910 -3.8185 4.1574

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