GENERAL INFO

Title: 000084417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 2 N 5 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2154.41002442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.1115 0.4700 1.7122 33.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7784 -150.5096 -185.6796 27.7846 25.9812 8.2380

JOB |

Energies

Energy Value Units
SCF Done: -2154.40996684 Eh
Zero-point correction 0.377035 Eh
Thermal correction to Energy 0.405027 Eh
Thermal correction to Enthalpy 0.405971 Eh
Thermal correction to Gibbs Free Energy 0.311942 Eh
Sum of electronic and zero-point Energies -2154.032932 Eh
Sum of electronic and thermal Energies -2154.004940 Eh
Sum of electronic and thermal Enthalpies -2154.003996 Eh
Sum of electronic and thermal Free Energies -2154.098025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.3565 -1.2457 0.2626 34.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.2127 -153.7674 -182.8212 37.1515 -1.3740 13.6984

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