GENERAL INFO

Title: 000134303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 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: -1499.16497645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5366 11.3838 2.5179 12.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5810 -146.7028 -181.1182 -53.6406 -26.2282 0.6745

JOB |

Energies

Energy Value Units
SCF Done: -1499.16494921 Eh
Zero-point correction 0.420975 Eh
Thermal correction to Energy 0.449718 Eh
Thermal correction to Enthalpy 0.450662 Eh
Thermal correction to Gibbs Free Energy 0.357320 Eh
Sum of electronic and zero-point Energies -1498.743974 Eh
Sum of electronic and thermal Energies -1498.715231 Eh
Sum of electronic and thermal Enthalpies -1498.714287 Eh
Sum of electronic and thermal Free Energies -1498.807629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6740 11.6156 -0.0871 12.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3907 -147.6480 -180.2232 56.9181 -14.8870 7.2695

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