GENERAL INFO

Title: 000145918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 9
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: -1669.36803267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8775 8.0022 -0.8193 12.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3945 -192.1496 -182.8465 3.2306 -27.4959 13.6819

JOB |

Energies

Energy Value Units
SCF Done: -1669.36797348 Eh
Zero-point correction 0.413394 Eh
Thermal correction to Energy 0.445107 Eh
Thermal correction to Enthalpy 0.446052 Eh
Thermal correction to Gibbs Free Energy 0.347355 Eh
Sum of electronic and zero-point Energies -1668.954580 Eh
Sum of electronic and thermal Energies -1668.922866 Eh
Sum of electronic and thermal Enthalpies -1668.921922 Eh
Sum of electronic and thermal Free Energies -1669.020619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5054 7.1867 -0.5072 12.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6270 -192.9700 -181.0036 2.3930 -26.7320 11.3544

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