GENERAL INFO

Title: 000103095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83879
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: -1221.53277532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7126 2.1757 -6.1105 7.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6195 -135.7695 -136.9034 -5.3406 -4.2459 -2.0162

JOB |

Energies

Energy Value Units
SCF Done: -1221.53275111 Eh
Zero-point correction 0.393764 Eh
Thermal correction to Energy 0.421735 Eh
Thermal correction to Enthalpy 0.422679 Eh
Thermal correction to Gibbs Free Energy 0.329651 Eh
Sum of electronic and zero-point Energies -1221.138987 Eh
Sum of electronic and thermal Energies -1221.111016 Eh
Sum of electronic and thermal Enthalpies -1221.110072 Eh
Sum of electronic and thermal Free Energies -1221.203100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7546 -0.2278 5.9399 7.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3780 -143.5666 -137.4331 2.4022 1.4402 -5.1709

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