GENERAL INFO

Title: 000188329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 2 N 8 O 5
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: -2508.69187538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5690 3.1532 -3.6550 5.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2271 -206.6895 -223.6179 -4.5493 -14.3640 2.9361

JOB |

Energies

Energy Value Units
SCF Done: -2508.69200870 Eh
Zero-point correction 0.445469 Eh
Thermal correction to Energy 0.481080 Eh
Thermal correction to Enthalpy 0.482025 Eh
Thermal correction to Gibbs Free Energy 0.372020 Eh
Sum of electronic and zero-point Energies -2508.246539 Eh
Sum of electronic and thermal Energies -2508.210928 Eh
Sum of electronic and thermal Enthalpies -2508.209984 Eh
Sum of electronic and thermal Free Energies -2508.319988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5593 -3.5854 -3.2382 5.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8044 -208.3104 -223.2182 -3.2379 14.4794 -4.7663

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