GENERAL INFO

Title: 000002389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 4 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: -1556.80852153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -2.2366 -0.0002 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8601 -212.0047 -196.7272 0.0163 -6.0421 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -1556.80851905 Eh
Zero-point correction 0.392433 Eh
Thermal correction to Energy 0.424455 Eh
Thermal correction to Enthalpy 0.425399 Eh
Thermal correction to Gibbs Free Energy 0.322520 Eh
Sum of electronic and zero-point Energies -1556.416086 Eh
Sum of electronic and thermal Energies -1556.384064 Eh
Sum of electronic and thermal Enthalpies -1556.383120 Eh
Sum of electronic and thermal Free Energies -1556.485999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -2.2365 -0.0038 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5139 -211.9533 -197.0716 -0.0025 -2.0264 0.0069

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