GENERAL INFO

Title: 000164622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -942.213594864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2115 -0.7039 0.3749 1.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4464 -120.2012 -123.2881 2.4399 12.0779 -0.9153

JOB |

Energies

Energy Value Units
SCF Done: -942.213596439 Eh
Zero-point correction 0.404565 Eh
Thermal correction to Energy 0.426754 Eh
Thermal correction to Enthalpy 0.427698 Eh
Thermal correction to Gibbs Free Energy 0.352836 Eh
Sum of electronic and zero-point Energies -941.809031 Eh
Sum of electronic and thermal Energies -941.786843 Eh
Sum of electronic and thermal Enthalpies -941.785898 Eh
Sum of electronic and thermal Free Energies -941.860760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2213 -0.6251 0.4704 1.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7677 -120.6649 -123.3281 4.0001 11.6860 -1.5681

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