GENERAL INFO

Title: 000119533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 O 11
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: -1545.46087979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8939 3.5189 1.8133 5.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7023 -180.1111 -167.7317 -13.2921 -17.5823 -13.7821

JOB |

Energies

Energy Value Units
SCF Done: -1545.46078943 Eh
Zero-point correction 0.464661 Eh
Thermal correction to Energy 0.496767 Eh
Thermal correction to Enthalpy 0.497711 Eh
Thermal correction to Gibbs Free Energy 0.400988 Eh
Sum of electronic and zero-point Energies -1544.996128 Eh
Sum of electronic and thermal Energies -1544.964023 Eh
Sum of electronic and thermal Enthalpies -1544.963078 Eh
Sum of electronic and thermal Free Energies -1545.059802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5585 2.7146 1.6445 5.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4861 -187.5194 -165.7963 -13.0935 -13.6058 -16.0139

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