GENERAL INFO

Title: 000105995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1312.42314635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8724 1.7254 -1.7184 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0015 -152.8749 -139.1461 0.4706 1.7317 -0.0242

JOB |

Energies

Energy Value Units
SCF Done: -1312.42306919 Eh
Zero-point correction 0.368086 Eh
Thermal correction to Energy 0.395231 Eh
Thermal correction to Enthalpy 0.396176 Eh
Thermal correction to Gibbs Free Energy 0.307038 Eh
Sum of electronic and zero-point Energies -1312.054983 Eh
Sum of electronic and thermal Energies -1312.027838 Eh
Sum of electronic and thermal Enthalpies -1312.026894 Eh
Sum of electronic and thermal Free Energies -1312.116031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5624 -0.0192 -0.3447 2.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9018 -155.5982 -148.4904 0.9190 7.3912 4.2141

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