GENERAL INFO

Title: 000022272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1092.27654790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5305 -2.2452 -0.9740 2.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8675 -155.1851 -137.9147 -20.1616 -2.9253 -0.7211

JOB |

Energies

Energy Value Units
SCF Done: -1092.27641854 Eh
Zero-point correction 0.395173 Eh
Thermal correction to Energy 0.419474 Eh
Thermal correction to Enthalpy 0.420418 Eh
Thermal correction to Gibbs Free Energy 0.338952 Eh
Sum of electronic and zero-point Energies -1091.881245 Eh
Sum of electronic and thermal Energies -1091.856945 Eh
Sum of electronic and thermal Enthalpies -1091.856001 Eh
Sum of electronic and thermal Free Energies -1091.937466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6092 -1.8199 -1.5575 2.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5781 -150.9409 -140.2229 -20.9274 -7.1628 -5.2008

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