GENERAL INFO

Title: 000180075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 7
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: -1296.68253612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9935 -6.5817 -2.0139 8.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8124 -163.2576 -160.3783 -5.7446 15.5419 -6.1706

JOB |

Energies

Energy Value Units
SCF Done: -1296.68249052 Eh
Zero-point correction 0.400427 Eh
Thermal correction to Energy 0.426659 Eh
Thermal correction to Enthalpy 0.427603 Eh
Thermal correction to Gibbs Free Energy 0.341649 Eh
Sum of electronic and zero-point Energies -1296.282063 Eh
Sum of electronic and thermal Energies -1296.255831 Eh
Sum of electronic and thermal Enthalpies -1296.254887 Eh
Sum of electronic and thermal Free Energies -1296.340842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1389 7.4088 0.5302 8.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9653 -164.6422 -160.1282 0.8898 -16.7891 -3.4531

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