GENERAL INFO

Title: 000188080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1094.10920400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 0.0322 -3.2142 3.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0807 -147.6001 -146.6187 0.4852 0.2645 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -1094.10920684 Eh
Zero-point correction 0.499776 Eh
Thermal correction to Energy 0.524293 Eh
Thermal correction to Enthalpy 0.525238 Eh
Thermal correction to Gibbs Free Energy 0.439796 Eh
Sum of electronic and zero-point Energies -1093.609431 Eh
Sum of electronic and thermal Energies -1093.584913 Eh
Sum of electronic and thermal Enthalpies -1093.583969 Eh
Sum of electronic and thermal Free Energies -1093.669411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0663 0.0436 3.2141 3.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8792 -147.8009 -146.7967 -0.3001 0.2497 0.0707

Report data Creative Commons License
This HTML file Creative Commons License