GENERAL INFO

Title: 000193481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115984
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: -1236.40337805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2878 6.8805 -0.9138 7.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1769 -159.1296 -145.4941 -16.1217 2.2888 3.5055

JOB |

Energies

Energy Value Units
SCF Done: -1236.40339848 Eh
Zero-point correction 0.363135 Eh
Thermal correction to Energy 0.388025 Eh
Thermal correction to Enthalpy 0.388969 Eh
Thermal correction to Gibbs Free Energy 0.307806 Eh
Sum of electronic and zero-point Energies -1236.040264 Eh
Sum of electronic and thermal Energies -1236.015374 Eh
Sum of electronic and thermal Enthalpies -1236.014429 Eh
Sum of electronic and thermal Free Energies -1236.095593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0595 6.8023 1.5623 7.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7532 -156.5442 -146.9431 18.5207 3.8610 -5.9358

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