GENERAL INFO

Title: 000057714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35811
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: -1018.27192149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8206 1.4089 0.0270 1.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6332 -123.7908 -130.5017 -9.1547 -3.2628 1.8216

JOB |

Energies

Energy Value Units
SCF Done: -1018.27185641 Eh
Zero-point correction 0.413178 Eh
Thermal correction to Energy 0.437145 Eh
Thermal correction to Enthalpy 0.438089 Eh
Thermal correction to Gibbs Free Energy 0.356955 Eh
Sum of electronic and zero-point Energies -1017.858679 Eh
Sum of electronic and thermal Energies -1017.834711 Eh
Sum of electronic and thermal Enthalpies -1017.833767 Eh
Sum of electronic and thermal Free Energies -1017.914902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8678 -1.3785 0.0673 1.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6392 -124.3313 -130.7688 9.2131 2.5029 1.1800

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