GENERAL INFO

Title: 000040646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -1057.56809894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2554 1.5619 0.0975 4.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4100 -143.6946 -136.5705 4.3242 9.4199 -7.2582

JOB |

Energies

Energy Value Units
SCF Done: -1057.56812493 Eh
Zero-point correction 0.439538 Eh
Thermal correction to Energy 0.467117 Eh
Thermal correction to Enthalpy 0.468061 Eh
Thermal correction to Gibbs Free Energy 0.379510 Eh
Sum of electronic and zero-point Energies -1057.128587 Eh
Sum of electronic and thermal Energies -1057.101008 Eh
Sum of electronic and thermal Enthalpies -1057.100064 Eh
Sum of electronic and thermal Free Energies -1057.188615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1344 -1.7398 0.6610 4.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7558 -139.6334 -141.6800 0.1901 -9.5692 8.9771

Report data Creative Commons License
This HTML file Creative Commons License