GENERAL INFO

Title: 000090003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -1221.54050193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4912 4.7794 4.4447 6.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4201 -132.0346 -139.9038 6.8266 0.9693 3.9492

JOB |

Energies

Energy Value Units
SCF Done: -1221.54038161 Eh
Zero-point correction 0.393690 Eh
Thermal correction to Energy 0.421259 Eh
Thermal correction to Enthalpy 0.422204 Eh
Thermal correction to Gibbs Free Energy 0.332936 Eh
Sum of electronic and zero-point Energies -1221.146691 Eh
Sum of electronic and thermal Energies -1221.119122 Eh
Sum of electronic and thermal Enthalpies -1221.118178 Eh
Sum of electronic and thermal Free Energies -1221.207445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2131 -6.3150 1.2206 6.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2448 -135.5368 -142.6047 8.7791 2.7858 -0.5910

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