GENERAL INFO

Title: 000054766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 O 5
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: -1242.12327356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3993 -0.3749 -1.0180 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3491 -120.4848 -165.5638 0.3418 -6.0551 -2.3868

JOB |

Energies

Energy Value Units
SCF Done: -1242.12329798 Eh
Zero-point correction 0.454380 Eh
Thermal correction to Energy 0.484711 Eh
Thermal correction to Enthalpy 0.485655 Eh
Thermal correction to Gibbs Free Energy 0.388345 Eh
Sum of electronic and zero-point Energies -1241.668918 Eh
Sum of electronic and thermal Energies -1241.638587 Eh
Sum of electronic and thermal Enthalpies -1241.637643 Eh
Sum of electronic and thermal Free Energies -1241.734953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1204 0.9954 -1.2029 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2452 -119.3856 -166.3956 2.2324 3.1635 -0.7773

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