GENERAL INFO

Title: 000122347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 7 O 7
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: -1683.77011592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2305 8.9358 7.5567 12.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1590 -200.6145 -180.0815 -3.5489 0.6081 14.5556

JOB |

Energies

Energy Value Units
SCF Done: -1683.77008244 Eh
Zero-point correction 0.436047 Eh
Thermal correction to Energy 0.467646 Eh
Thermal correction to Enthalpy 0.468590 Eh
Thermal correction to Gibbs Free Energy 0.372629 Eh
Sum of electronic and zero-point Energies -1683.334036 Eh
Sum of electronic and thermal Energies -1683.302436 Eh
Sum of electronic and thermal Enthalpies -1683.301492 Eh
Sum of electronic and thermal Free Energies -1683.397453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8295 11.1210 -4.8126 12.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4375 -191.9038 -189.3871 2.3954 3.4238 -16.8619

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