GENERAL INFO

Title: 000045285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 O 4
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: -943.437029220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3215 0.4343 -1.5816 1.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0626 -121.5826 -124.3724 6.1442 -5.9901 -11.2515

JOB |

Energies

Energy Value Units
SCF Done: -943.436856316 Eh
Zero-point correction 0.425677 Eh
Thermal correction to Energy 0.449302 Eh
Thermal correction to Enthalpy 0.450246 Eh
Thermal correction to Gibbs Free Energy 0.367132 Eh
Sum of electronic and zero-point Energies -943.011179 Eh
Sum of electronic and thermal Energies -942.987554 Eh
Sum of electronic and thermal Enthalpies -942.986610 Eh
Sum of electronic and thermal Free Energies -943.069724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 0.2920 1.6151 1.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4564 -123.2377 -122.2971 -5.9203 -6.2216 11.5814

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