GENERAL INFO

Title: 000273925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N8O8
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: -1812.54727653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6202 -8.4082 0.2212 16.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8644 -223.0061 -218.8483 -11.5912 -2.3173 -7.6319

JOB |

Energies

Energy Value Units
SCF Done: -1812.54725448 Eh
Zero-point correction 0.425655 Eh
Thermal correction to Energy 0.459353 Eh
Thermal correction to Enthalpy 0.460297 Eh
Thermal correction to Gibbs Free Energy 0.355722 Eh
Sum of electronic and zero-point Energies -1812.121599 Eh
Sum of electronic and thermal Energies -1812.087901 Eh
Sum of electronic and thermal Enthalpies -1812.086957 Eh
Sum of electronic and thermal Free Energies -1812.191533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6989 -9.7372 0.4207 16.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1120 -219.3957 -222.0353 7.6263 -5.9735 7.9177

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