GENERAL INFO

Title: 000000530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 8 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: -1663.88218802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8961 -2.6890 -4.1836 9.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1085 -187.2681 -194.0501 -21.6708 -82.7228 -9.7345

JOB |

Energies

Energy Value Units
SCF Done: -1663.88213201 Eh
Zero-point correction 0.447020 Eh
Thermal correction to Energy 0.479660 Eh
Thermal correction to Enthalpy 0.480604 Eh
Thermal correction to Gibbs Free Energy 0.375965 Eh
Sum of electronic and zero-point Energies -1663.435112 Eh
Sum of electronic and thermal Energies -1663.402472 Eh
Sum of electronic and thermal Enthalpies -1663.401528 Eh
Sum of electronic and thermal Free Energies -1663.506167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8970 -2.5474 -4.2698 9.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9339 -186.7458 -194.9455 -18.2447 -83.8266 -9.4867

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