GENERAL INFO

Title: 000057595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 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: -982.401091622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8244 -1.0963 -0.8812 2.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9397 -130.3082 -131.2089 4.0232 -6.1531 1.4036

JOB |

Energies

Energy Value Units
SCF Done: -982.401099477 Eh
Zero-point correction 0.440307 Eh
Thermal correction to Energy 0.463663 Eh
Thermal correction to Enthalpy 0.464608 Eh
Thermal correction to Gibbs Free Energy 0.387795 Eh
Sum of electronic and zero-point Energies -981.960793 Eh
Sum of electronic and thermal Energies -981.937436 Eh
Sum of electronic and thermal Enthalpies -981.936492 Eh
Sum of electronic and thermal Free Energies -982.013305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8686 0.9851 -0.9200 2.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4878 -129.9015 -131.1825 4.2045 5.9310 -1.2238

Report data Creative Commons License
This HTML file Creative Commons License