GENERAL INFO

Title: 000091877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -906.352147026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7109 -1.6963 4.7403 5.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2860 -122.3975 -130.3678 -6.0643 8.6102 3.4400

JOB |

Energies

Energy Value Units
SCF Done: -906.351969055 Eh
Zero-point correction 0.428657 Eh
Thermal correction to Energy 0.452111 Eh
Thermal correction to Enthalpy 0.453055 Eh
Thermal correction to Gibbs Free Energy 0.372437 Eh
Sum of electronic and zero-point Energies -905.923312 Eh
Sum of electronic and thermal Energies -905.899858 Eh
Sum of electronic and thermal Enthalpies -905.898914 Eh
Sum of electronic and thermal Free Energies -905.979533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8716 1.2339 4.8548 5.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5817 -122.0099 -131.7455 -5.1497 -8.9476 -3.0720

Report data Creative Commons License
This HTML file Creative Commons License