GENERAL INFO

Title: 000178757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 6 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: -1516.33137553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1898 -12.3517 -2.9430 12.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5376 -218.0517 -175.3034 -11.2757 -17.3618 22.6379

JOB |

Energies

Energy Value Units
SCF Done: -1516.33132547 Eh
Zero-point correction 0.430742 Eh
Thermal correction to Energy 0.459900 Eh
Thermal correction to Enthalpy 0.460844 Eh
Thermal correction to Gibbs Free Energy 0.367735 Eh
Sum of electronic and zero-point Energies -1515.900583 Eh
Sum of electronic and thermal Energies -1515.871425 Eh
Sum of electronic and thermal Enthalpies -1515.870481 Eh
Sum of electronic and thermal Free Energies -1515.963590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6250 -12.6056 -2.1182 12.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1297 -217.9831 -178.3571 -9.6084 -17.4055 24.8112

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