GENERAL INFO

Title: 000112434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -868.251540965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4567 -1.7530 0.6521 3.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4128 -113.8752 -114.8587 25.4987 0.6437 0.4363

JOB |

Energies

Energy Value Units
SCF Done: -868.251550141 Eh
Zero-point correction 0.418576 Eh
Thermal correction to Energy 0.442832 Eh
Thermal correction to Enthalpy 0.443776 Eh
Thermal correction to Gibbs Free Energy 0.356017 Eh
Sum of electronic and zero-point Energies -867.832974 Eh
Sum of electronic and thermal Energies -867.808718 Eh
Sum of electronic and thermal Enthalpies -867.807774 Eh
Sum of electronic and thermal Free Energies -867.895534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4607 1.7243 0.7051 3.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1180 -113.5823 -114.8419 25.5037 -0.1109 -0.5323

Report data Creative Commons License
This HTML file Creative Commons License