GENERAL INFO

Title: 000171466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 5
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: -1146.45053718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6769 0.7083 -1.7381 5.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4362 -135.4066 -137.3736 4.5472 7.2118 1.2307

JOB |

Energies

Energy Value Units
SCF Done: -1146.45060253 Eh
Zero-point correction 0.390247 Eh
Thermal correction to Energy 0.416247 Eh
Thermal correction to Enthalpy 0.417191 Eh
Thermal correction to Gibbs Free Energy 0.329373 Eh
Sum of electronic and zero-point Energies -1146.060356 Eh
Sum of electronic and thermal Energies -1146.034356 Eh
Sum of electronic and thermal Enthalpies -1146.033412 Eh
Sum of electronic and thermal Free Energies -1146.121230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7380 4.0920 1.0773 5.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7923 -142.6520 -135.4410 7.9619 3.9031 -6.3191

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