GENERAL INFO

Title: 000190039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -1058.77703418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2425 1.2625 0.1395 1.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2593 -144.5757 -144.2639 6.7083 1.4791 -2.1053

JOB |

Energies

Energy Value Units
SCF Done: -1058.77701314 Eh
Zero-point correction 0.467347 Eh
Thermal correction to Energy 0.490748 Eh
Thermal correction to Enthalpy 0.491692 Eh
Thermal correction to Gibbs Free Energy 0.412823 Eh
Sum of electronic and zero-point Energies -1058.309667 Eh
Sum of electronic and thermal Energies -1058.286265 Eh
Sum of electronic and thermal Enthalpies -1058.285321 Eh
Sum of electronic and thermal Free Energies -1058.364190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2695 0.6440 -1.0884 1.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9689 -145.8874 -143.2567 3.9175 -4.9085 1.6098

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