GENERAL INFO

Title: 000053478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 4 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: -1710.31164521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7515 5.0461 1.7931 5.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9303 -164.8179 -159.3077 -1.8856 -1.9339 -0.7374

JOB |

Energies

Energy Value Units
SCF Done: -1710.31166188 Eh
Zero-point correction 0.303541 Eh
Thermal correction to Energy 0.329108 Eh
Thermal correction to Enthalpy 0.330052 Eh
Thermal correction to Gibbs Free Energy 0.242722 Eh
Sum of electronic and zero-point Energies -1710.008121 Eh
Sum of electronic and thermal Energies -1709.982554 Eh
Sum of electronic and thermal Enthalpies -1709.981610 Eh
Sum of electronic and thermal Free Energies -1710.068940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0241 4.8933 -2.0617 5.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9503 -164.4484 -158.9751 -1.4040 -1.2122 0.4313

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