GENERAL INFO

Title: 000278569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H29NO
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: -641.853478784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4732 -0.7662 -1.4528 1.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2516 -100.4285 -95.7745 -3.6661 -3.9918 -2.3427

JOB |

Energies

Energy Value Units
SCF Done: -641.853486454 Eh
Zero-point correction 0.398861 Eh
Thermal correction to Energy 0.419265 Eh
Thermal correction to Enthalpy 0.420209 Eh
Thermal correction to Gibbs Free Energy 0.350864 Eh
Sum of electronic and zero-point Energies -641.454625 Eh
Sum of electronic and thermal Energies -641.434222 Eh
Sum of electronic and thermal Enthalpies -641.433278 Eh
Sum of electronic and thermal Free Energies -641.502623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3448 -0.9156 -1.4014 1.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5532 -99.1591 -95.6926 -4.4107 -4.1803 -1.4446

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