GENERAL INFO

Title: 000041762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 1 O 1
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: -681.103941188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 -0.1976 -1.1025 1.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5547 -96.9041 -101.3370 1.5808 6.5995 3.9691

JOB |

Energies

Energy Value Units
SCF Done: -681.103933965 Eh
Zero-point correction 0.428384 Eh
Thermal correction to Energy 0.449776 Eh
Thermal correction to Enthalpy 0.450720 Eh
Thermal correction to Gibbs Free Energy 0.375192 Eh
Sum of electronic and zero-point Energies -680.675550 Eh
Sum of electronic and thermal Energies -680.654158 Eh
Sum of electronic and thermal Enthalpies -680.653214 Eh
Sum of electronic and thermal Free Energies -680.728742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6206 0.2530 1.0930 1.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5268 -96.4499 -101.8871 -1.7554 -6.5748 3.7166

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