GENERAL INFO

Title: 000193207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 6 O 3
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: -1328.98464307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7647 -2.0195 3.5916 4.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6207 -140.9163 -169.3070 5.4043 -14.1164 7.7367

JOB |

Energies

Energy Value Units
SCF Done: -1328.98459148 Eh
Zero-point correction 0.420117 Eh
Thermal correction to Energy 0.448592 Eh
Thermal correction to Enthalpy 0.449536 Eh
Thermal correction to Gibbs Free Energy 0.355528 Eh
Sum of electronic and zero-point Energies -1328.564475 Eh
Sum of electronic and thermal Energies -1328.535999 Eh
Sum of electronic and thermal Enthalpies -1328.535055 Eh
Sum of electronic and thermal Free Energies -1328.629063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7514 1.6195 -3.7989 4.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2064 -139.5525 -171.2507 -3.5218 13.3914 4.3528

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