GENERAL INFO

Title: 000088126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1167.45913983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6712 2.8034 2.6942 4.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4989 -149.3776 -142.5195 9.5659 -2.7452 -6.0633

JOB |

Energies

Energy Value Units
SCF Done: -1167.45907050 Eh
Zero-point correction 0.396886 Eh
Thermal correction to Energy 0.423237 Eh
Thermal correction to Enthalpy 0.424181 Eh
Thermal correction to Gibbs Free Energy 0.339284 Eh
Sum of electronic and zero-point Energies -1167.062184 Eh
Sum of electronic and thermal Energies -1167.035833 Eh
Sum of electronic and thermal Enthalpies -1167.034889 Eh
Sum of electronic and thermal Free Energies -1167.119787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2850 3.5143 1.9781 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3460 -152.3222 -139.0322 4.4528 -8.4813 -3.6247

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