GENERAL INFO

Title: 000015556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 6
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: -1166.21627210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0671 3.3299 5.5092 6.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1973 -142.6246 -143.5439 6.4745 5.5109 -6.8696

JOB |

Energies

Energy Value Units
SCF Done: -1166.21606668 Eh
Zero-point correction 0.378688 Eh
Thermal correction to Energy 0.403376 Eh
Thermal correction to Enthalpy 0.404320 Eh
Thermal correction to Gibbs Free Energy 0.320687 Eh
Sum of electronic and zero-point Energies -1165.837379 Eh
Sum of electronic and thermal Energies -1165.812690 Eh
Sum of electronic and thermal Enthalpies -1165.811746 Eh
Sum of electronic and thermal Free Energies -1165.895379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0930 4.0149 5.0272 6.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1195 -144.4092 -143.2557 6.3073 5.5329 -7.2615

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