GENERAL INFO

Title: 000030765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 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: -1236.20211878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6377 -4.2046 -2.0909 5.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9522 -161.0434 -141.2867 4.0137 3.1293 -3.0883

JOB |

Energies

Energy Value Units
SCF Done: -1236.20210025 Eh
Zero-point correction 0.357108 Eh
Thermal correction to Energy 0.383376 Eh
Thermal correction to Enthalpy 0.384320 Eh
Thermal correction to Gibbs Free Energy 0.297293 Eh
Sum of electronic and zero-point Energies -1235.844992 Eh
Sum of electronic and thermal Energies -1235.818724 Eh
Sum of electronic and thermal Enthalpies -1235.817780 Eh
Sum of electronic and thermal Free Energies -1235.904807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7948 3.4189 3.7546 5.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9827 -155.8881 -147.6955 0.1967 -3.1590 -10.3463

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