GENERAL INFO

Title: 000097366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 2 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: -2526.16390998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4100 5.4369 5.8302 10.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7502 -210.5312 -224.9849 49.6758 -17.7599 -10.3379

JOB |

Energies

Energy Value Units
SCF Done: -2526.16389406 Eh
Zero-point correction 0.387692 Eh
Thermal correction to Energy 0.421453 Eh
Thermal correction to Enthalpy 0.422397 Eh
Thermal correction to Gibbs Free Energy 0.312538 Eh
Sum of electronic and zero-point Energies -2525.776202 Eh
Sum of electronic and thermal Energies -2525.742441 Eh
Sum of electronic and thermal Enthalpies -2525.741497 Eh
Sum of electronic and thermal Free Energies -2525.851356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9642 2.9051 7.7865 10.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3207 -218.7335 -217.4098 33.5540 -40.6029 -10.9448

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