GENERAL INFO

Title: 000006006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3929
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: -1683.76054230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0933 -4.9508 -5.6097 11.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7504 -190.4085 -201.8821 -51.7712 -76.2697 -12.5377

JOB |

Energies

Energy Value Units
SCF Done: -1683.76050159 Eh
Zero-point correction 0.434671 Eh
Thermal correction to Energy 0.466478 Eh
Thermal correction to Enthalpy 0.467423 Eh
Thermal correction to Gibbs Free Energy 0.367402 Eh
Sum of electronic and zero-point Energies -1683.325831 Eh
Sum of electronic and thermal Energies -1683.294023 Eh
Sum of electronic and thermal Enthalpies -1683.293079 Eh
Sum of electronic and thermal Free Energies -1683.393100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0582 -2.1136 -7.2181 11.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3572 -183.5878 -207.7377 -14.9820 -92.0655 -5.3346

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