GENERAL INFO

Title: 000028437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 O 5
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: -1292.49396297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0449 -0.8336 -1.8554 2.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7862 -170.3704 -162.1956 7.6893 10.7101 1.7360

JOB |

Energies

Energy Value Units
SCF Done: -1292.49395086 Eh
Zero-point correction 0.383618 Eh
Thermal correction to Energy 0.410100 Eh
Thermal correction to Enthalpy 0.411044 Eh
Thermal correction to Gibbs Free Energy 0.326880 Eh
Sum of electronic and zero-point Energies -1292.110333 Eh
Sum of electronic and thermal Energies -1292.083851 Eh
Sum of electronic and thermal Enthalpies -1292.082907 Eh
Sum of electronic and thermal Free Energies -1292.167070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0888 -0.7774 1.8305 2.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1187 -170.5658 -162.4862 -6.7356 10.1237 -1.4780

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