GENERAL INFO

Title: 000009341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 5
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: -1055.37050756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2285 -1.0506 -2.1959 2.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8891 -135.7451 -131.4965 -22.2173 8.5612 0.4426

JOB |

Energies

Energy Value Units
SCF Done: -1055.37042768 Eh
Zero-point correction 0.411212 Eh
Thermal correction to Energy 0.435213 Eh
Thermal correction to Enthalpy 0.436157 Eh
Thermal correction to Gibbs Free Energy 0.357136 Eh
Sum of electronic and zero-point Energies -1054.959216 Eh
Sum of electronic and thermal Energies -1054.935215 Eh
Sum of electronic and thermal Enthalpies -1054.934271 Eh
Sum of electronic and thermal Free Energies -1055.013291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0393 2.1750 1.2756 2.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0840 -131.6045 -132.6285 15.3086 -19.3041 -0.0193

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