GENERAL INFO

Title: 000082546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 3 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: -1170.60831164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5433 -1.8685 -0.6983 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9027 -149.9356 -155.2496 -0.7251 8.6064 2.2292

JOB |

Energies

Energy Value Units
SCF Done: -1170.60828557 Eh
Zero-point correction 0.518101 Eh
Thermal correction to Energy 0.549480 Eh
Thermal correction to Enthalpy 0.550425 Eh
Thermal correction to Gibbs Free Energy 0.451216 Eh
Sum of electronic and zero-point Energies -1170.090185 Eh
Sum of electronic and thermal Energies -1170.058805 Eh
Sum of electronic and thermal Enthalpies -1170.057861 Eh
Sum of electronic and thermal Free Energies -1170.157070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5021 3.0070 1.1081 4.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5368 -165.8602 -156.2243 1.8212 -0.0820 -10.3594

Report data Creative Commons License
This HTML file Creative Commons License