GENERAL INFO

Title: 000278331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29FN2O
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: -872.453363775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5241 -0.2106 1.8195 1.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5123 -116.3263 -116.5279 -1.2024 -4.3456 -0.1633

JOB |

Energies

Energy Value Units
SCF Done: -872.453383682 Eh
Zero-point correction 0.427637 Eh
Thermal correction to Energy 0.448827 Eh
Thermal correction to Enthalpy 0.449771 Eh
Thermal correction to Gibbs Free Energy 0.375703 Eh
Sum of electronic and zero-point Energies -872.025747 Eh
Sum of electronic and thermal Energies -872.004556 Eh
Sum of electronic and thermal Enthalpies -872.003612 Eh
Sum of electronic and thermal Free Energies -872.077680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5374 0.1546 -1.8217 1.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1333 -116.7680 -116.4686 2.5491 -3.9502 0.4141

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