GENERAL INFO

Title: 000040698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1018.32463262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2002 0.9313 2.3519 2.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8696 -126.9547 -137.6385 -1.5795 -0.2785 -4.5634

JOB |

Energies

Energy Value Units
SCF Done: -1018.32454823 Eh
Zero-point correction 0.412820 Eh
Thermal correction to Energy 0.438701 Eh
Thermal correction to Enthalpy 0.439645 Eh
Thermal correction to Gibbs Free Energy 0.353862 Eh
Sum of electronic and zero-point Energies -1017.911729 Eh
Sum of electronic and thermal Energies -1017.885847 Eh
Sum of electronic and thermal Enthalpies -1017.884903 Eh
Sum of electronic and thermal Free Energies -1017.970687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2412 0.9821 2.3269 2.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5607 -126.4020 -137.6315 -3.4123 -0.2172 -4.7817

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