GENERAL INFO

Title: 000140686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -639.475352147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4912 1.1039 0.6325 1.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1794 -90.1760 -98.2382 -2.5466 -2.3762 -0.1516

JOB |

Energies

Energy Value Units
SCF Done: -639.475707100 Eh
Zero-point correction 0.361405 Eh
Thermal correction to Energy 0.377155 Eh
Thermal correction to Enthalpy 0.378099 Eh
Thermal correction to Gibbs Free Energy 0.320828 Eh
Sum of electronic and zero-point Energies -639.114302 Eh
Sum of electronic and thermal Energies -639.098552 Eh
Sum of electronic and thermal Enthalpies -639.097608 Eh
Sum of electronic and thermal Free Energies -639.154879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3948 -1.1450 -0.6255 1.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6121 -89.7870 -98.2250 2.4333 2.3801 -0.0148

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