GENERAL INFO

Title: 000086096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53847
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: -1221.48435935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4906 0.0563 -2.2419 5.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9528 -138.9966 -152.9540 -7.0479 -11.8244 0.8512

JOB |

Energies

Energy Value Units
SCF Done: -1221.48426433 Eh
Zero-point correction 0.391759 Eh
Thermal correction to Energy 0.419126 Eh
Thermal correction to Enthalpy 0.420070 Eh
Thermal correction to Gibbs Free Energy 0.329963 Eh
Sum of electronic and zero-point Energies -1221.092505 Eh
Sum of electronic and thermal Energies -1221.065139 Eh
Sum of electronic and thermal Enthalpies -1221.064194 Eh
Sum of electronic and thermal Free Energies -1221.154301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4039 -0.1244 2.4403 5.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3088 -140.8701 -151.9572 13.3851 -7.3653 2.4123

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