GENERAL INFO

Title: 000038946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1091.22191888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5079 -4.4413 0.3217 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8673 -138.5973 -123.7029 -1.9280 10.4095 1.8593

JOB |

Energies

Energy Value Units
SCF Done: -1091.22189962 Eh
Zero-point correction 0.387264 Eh
Thermal correction to Energy 0.410525 Eh
Thermal correction to Enthalpy 0.411470 Eh
Thermal correction to Gibbs Free Energy 0.335619 Eh
Sum of electronic and zero-point Energies -1090.834636 Eh
Sum of electronic and thermal Energies -1090.811374 Eh
Sum of electronic and thermal Enthalpies -1090.810430 Eh
Sum of electronic and thermal Free Energies -1090.886281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4059 -3.8632 -2.2804 4.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3462 -134.7286 -129.0772 -3.4465 10.0832 -6.8042

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