GENERAL INFO

Title: 000226352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO5
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: -1092.30509777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2084 5.5083 -1.3288 5.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8167 -135.8653 -143.8109 6.2755 -10.7768 1.2478

JOB |

Energies

Energy Value Units
SCF Done: -1092.30508493 Eh
Zero-point correction 0.395506 Eh
Thermal correction to Energy 0.421481 Eh
Thermal correction to Enthalpy 0.422426 Eh
Thermal correction to Gibbs Free Energy 0.335174 Eh
Sum of electronic and zero-point Energies -1091.909579 Eh
Sum of electronic and thermal Energies -1091.883604 Eh
Sum of electronic and thermal Enthalpies -1091.882659 Eh
Sum of electronic and thermal Free Energies -1091.969911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 5.4484 -1.5657 5.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3406 -136.7212 -144.0080 5.5938 -10.5637 0.8454

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