GENERAL INFO

Title: 000098021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 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: -1367.78058009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0739 -8.0159 -2.0631 12.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6332 -173.8846 -162.8917 -25.8184 3.5993 8.2465

JOB |

Energies

Energy Value Units
SCF Done: -1367.78042274 Eh
Zero-point correction 0.390366 Eh
Thermal correction to Energy 0.417543 Eh
Thermal correction to Enthalpy 0.418487 Eh
Thermal correction to Gibbs Free Energy 0.331223 Eh
Sum of electronic and zero-point Energies -1367.390057 Eh
Sum of electronic and thermal Energies -1367.362880 Eh
Sum of electronic and thermal Enthalpies -1367.361936 Eh
Sum of electronic and thermal Free Energies -1367.449200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2406 6.4061 2.2165 12.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7785 -164.8007 -162.7116 29.1115 -4.9901 7.1215

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