GENERAL INFO

Title: 000166410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -981.450617215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1662 -0.2987 -0.5801 0.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7452 -138.5861 -128.7684 21.4895 -4.4078 -0.3397

JOB |

Energies

Energy Value Units
SCF Done: -981.450610291 Eh
Zero-point correction 0.428839 Eh
Thermal correction to Energy 0.454321 Eh
Thermal correction to Enthalpy 0.455265 Eh
Thermal correction to Gibbs Free Energy 0.367794 Eh
Sum of electronic and zero-point Energies -981.021771 Eh
Sum of electronic and thermal Energies -980.996290 Eh
Sum of electronic and thermal Enthalpies -980.995345 Eh
Sum of electronic and thermal Free Energies -981.082816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 -0.2480 0.6039 0.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9130 -138.3645 -128.8853 -21.8721 -2.5121 1.2430

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