GENERAL INFO

Title: 000060086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1017.08557409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4800 -1.8172 -4.7287 5.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8308 -127.1960 -152.3184 2.3547 2.2894 -2.9741

JOB |

Energies

Energy Value Units
SCF Done: -1017.08563717 Eh
Zero-point correction 0.388739 Eh
Thermal correction to Energy 0.413349 Eh
Thermal correction to Enthalpy 0.414294 Eh
Thermal correction to Gibbs Free Energy 0.332089 Eh
Sum of electronic and zero-point Energies -1016.696898 Eh
Sum of electronic and thermal Energies -1016.672288 Eh
Sum of electronic and thermal Enthalpies -1016.671343 Eh
Sum of electronic and thermal Free Energies -1016.753548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2513 -4.5162 -1.9844 5.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8265 -139.9529 -136.2825 7.8769 4.2250 -11.1079

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