GENERAL INFO

Title: 000137308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71095
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: -1057.49469745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5832 4.0197 0.1768 4.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9418 -142.4637 -136.2657 12.1313 -2.5350 -3.3014

JOB |

Energies

Energy Value Units
SCF Done: -1057.49471717 Eh
Zero-point correction 0.441229 Eh
Thermal correction to Energy 0.466585 Eh
Thermal correction to Enthalpy 0.467529 Eh
Thermal correction to Gibbs Free Energy 0.382794 Eh
Sum of electronic and zero-point Energies -1057.053488 Eh
Sum of electronic and thermal Energies -1057.028132 Eh
Sum of electronic and thermal Enthalpies -1057.027188 Eh
Sum of electronic and thermal Free Energies -1057.111923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1260 3.9012 1.1379 4.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1194 -143.7775 -138.0441 8.0408 -2.7452 -5.2991

Report data Creative Commons License
This HTML file Creative Commons License