GENERAL INFO

Title: 000276436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10ClN3O5
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: -1766.72480088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2627 0.0993 0.3630 0.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6730 -165.8651 -175.0658 52.2716 1.6594 3.6930

JOB |

Energies

Energy Value Units
SCF Done: -1766.72480734 Eh
Zero-point correction 0.259073 Eh
Thermal correction to Energy 0.282600 Eh
Thermal correction to Enthalpy 0.283544 Eh
Thermal correction to Gibbs Free Energy 0.203267 Eh
Sum of electronic and zero-point Energies -1766.465735 Eh
Sum of electronic and thermal Energies -1766.442208 Eh
Sum of electronic and thermal Enthalpies -1766.441264 Eh
Sum of electronic and thermal Free Energies -1766.521540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2475 0.0876 -0.3762 0.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7561 -162.3456 -174.3690 -49.5345 3.0202 -6.0000

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