GENERAL INFO

Title: 000005069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 2 N 6 O 3
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: -2284.61069992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2729 1.9091 3.9349 4.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2736 -194.2053 -197.4299 2.6201 -6.5104 -3.7666

JOB |

Energies

Energy Value Units
SCF Done: -2284.61068674 Eh
Zero-point correction 0.385226 Eh
Thermal correction to Energy 0.416862 Eh
Thermal correction to Enthalpy 0.417806 Eh
Thermal correction to Gibbs Free Energy 0.316998 Eh
Sum of electronic and zero-point Energies -2284.225460 Eh
Sum of electronic and thermal Energies -2284.193825 Eh
Sum of electronic and thermal Enthalpies -2284.192880 Eh
Sum of electronic and thermal Free Energies -2284.293688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9138 -0.1627 -3.9720 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3127 -195.0038 -197.3913 -3.5413 6.6580 -1.7145

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