GENERAL INFO

Title: 000000146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 7 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: -1609.78567925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7188 -0.9555 -1.6658 4.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.0737 -158.2168 -197.6072 37.0447 -44.9819 -5.0755

JOB |

Energies

Energy Value Units
SCF Done: -1609.78550427 Eh
Zero-point correction 0.452868 Eh
Thermal correction to Energy 0.484376 Eh
Thermal correction to Enthalpy 0.485320 Eh
Thermal correction to Gibbs Free Energy 0.385932 Eh
Sum of electronic and zero-point Energies -1609.332636 Eh
Sum of electronic and thermal Energies -1609.301128 Eh
Sum of electronic and thermal Enthalpies -1609.300184 Eh
Sum of electronic and thermal Free Energies -1609.399572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8458 0.2940 1.6266 4.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.5297 -172.0720 -196.2640 -53.3605 42.0023 2.1403

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