GENERAL INFO

Title: 000249829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO
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: -679.945064190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9059 4.0053 -0.9344 4.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0708 -110.9458 -102.4650 0.7818 -0.6728 3.2549

JOB |

Energies

Energy Value Units
SCF Done: -679.945003237 Eh
Zero-point correction 0.406319 Eh
Thermal correction to Energy 0.427668 Eh
Thermal correction to Enthalpy 0.428612 Eh
Thermal correction to Gibbs Free Energy 0.353079 Eh
Sum of electronic and zero-point Energies -679.538684 Eh
Sum of electronic and thermal Energies -679.517336 Eh
Sum of electronic and thermal Enthalpies -679.516392 Eh
Sum of electronic and thermal Free Energies -679.591924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8001 4.0325 0.9141 4.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0640 -111.2890 -102.4602 -0.5029 -0.6552 -3.3394

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