GENERAL INFO

Title: 000037507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25470
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: -1221.53166306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0574 0.1827 -0.0141 0.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3593 -164.5509 -148.4192 -9.5574 4.3151 -8.7307

JOB |

Energies

Energy Value Units
SCF Done: -1221.53157299 Eh
Zero-point correction 0.394094 Eh
Thermal correction to Energy 0.421630 Eh
Thermal correction to Enthalpy 0.422574 Eh
Thermal correction to Gibbs Free Energy 0.330339 Eh
Sum of electronic and zero-point Energies -1221.137479 Eh
Sum of electronic and thermal Energies -1221.109943 Eh
Sum of electronic and thermal Enthalpies -1221.108999 Eh
Sum of electronic and thermal Free Energies -1221.201234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 -0.1749 0.0516 0.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9735 -167.5336 -145.8289 8.3265 -5.0806 -4.2550

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