GENERAL INFO

Title: 000117246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -712.487071521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5083 -0.5551 4.1211 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0487 -92.4137 -94.8178 -0.3120 3.9345 6.5167

JOB |

Energies

Energy Value Units
SCF Done: -712.487045524 Eh
Zero-point correction 0.330279 Eh
Thermal correction to Energy 0.350042 Eh
Thermal correction to Enthalpy 0.350986 Eh
Thermal correction to Gibbs Free Energy 0.279778 Eh
Sum of electronic and zero-point Energies -712.156767 Eh
Sum of electronic and thermal Energies -712.137004 Eh
Sum of electronic and thermal Enthalpies -712.136059 Eh
Sum of electronic and thermal Free Energies -712.207268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5728 0.4620 -4.1241 4.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9134 -92.1745 -95.4141 -0.0057 -3.7542 6.6286

Report data Creative Commons License
This HTML file Creative Commons License