GENERAL INFO

Title: 000159859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 O 11
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: -1613.29008167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3301 -1.8123 -1.2013 2.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2839 -173.8732 -170.2715 -0.2674 9.3076 -10.9551

JOB |

Energies

Energy Value Units
SCF Done: -1613.29013528 Eh
Zero-point correction 0.398793 Eh
Thermal correction to Energy 0.432465 Eh
Thermal correction to Enthalpy 0.433409 Eh
Thermal correction to Gibbs Free Energy 0.327231 Eh
Sum of electronic and zero-point Energies -1612.891342 Eh
Sum of electronic and thermal Energies -1612.857670 Eh
Sum of electronic and thermal Enthalpies -1612.856726 Eh
Sum of electronic and thermal Free Energies -1612.962904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3430 -1.3944 -1.6584 2.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9281 -168.1459 -175.2842 -1.5199 8.2544 -10.9106

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