GENERAL INFO

Title: 000069492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -679.958794698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6107 3.8712 -0.0914 3.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2460 -106.2850 -101.7917 -30.5699 0.7345 0.0400

JOB |

Energies

Energy Value Units
SCF Done: -679.958791341 Eh
Zero-point correction 0.407763 Eh
Thermal correction to Energy 0.428210 Eh
Thermal correction to Enthalpy 0.429154 Eh
Thermal correction to Gibbs Free Energy 0.355497 Eh
Sum of electronic and zero-point Energies -679.551029 Eh
Sum of electronic and thermal Energies -679.530582 Eh
Sum of electronic and thermal Enthalpies -679.529638 Eh
Sum of electronic and thermal Free Energies -679.603294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6236 -3.8699 0.0529 3.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8961 -106.6183 -101.7911 30.9695 -0.4377 -0.0118

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