GENERAL INFO

Title: 000054575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34751
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: -1683.75839282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9173 5.3818 -0.2041 8.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3923 -172.1032 -199.0540 -6.2397 -34.1233 2.3744

JOB |

Energies

Energy Value Units
SCF Done: -1683.75826124 Eh
Zero-point correction 0.434892 Eh
Thermal correction to Energy 0.465869 Eh
Thermal correction to Enthalpy 0.466814 Eh
Thermal correction to Gibbs Free Energy 0.369668 Eh
Sum of electronic and zero-point Energies -1683.323369 Eh
Sum of electronic and thermal Energies -1683.292392 Eh
Sum of electronic and thermal Enthalpies -1683.291448 Eh
Sum of electronic and thermal Free Energies -1683.388593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6967 4.1690 0.4970 8.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.7612 -178.4852 -197.6734 28.9459 -31.2284 4.1956

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