GENERAL INFO

Title: 000194708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 O 6
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: -1317.34541883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2456 -1.8699 -3.0356 3.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5779 -162.2171 -149.8529 24.1066 0.6012 -9.8311

JOB |

Energies

Energy Value Units
SCF Done: -1317.34538478 Eh
Zero-point correction 0.464865 Eh
Thermal correction to Energy 0.493451 Eh
Thermal correction to Enthalpy 0.494395 Eh
Thermal correction to Gibbs Free Energy 0.402124 Eh
Sum of electronic and zero-point Energies -1316.880520 Eh
Sum of electronic and thermal Energies -1316.851934 Eh
Sum of electronic and thermal Enthalpies -1316.850990 Eh
Sum of electronic and thermal Free Energies -1316.943261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1987 -0.5524 3.3210 3.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5444 -158.8256 -154.6075 -25.5527 6.5119 5.3291

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