GENERAL INFO

Title: 000178905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 N 2 O 4
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: -1523.44187320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7813 1.2417 1.6248 7.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8229 -129.5667 -136.2997 -0.7684 0.4828 -3.2903

JOB |

Energies

Energy Value Units
SCF Done: -1523.44186475 Eh
Zero-point correction 0.244119 Eh
Thermal correction to Energy 0.264092 Eh
Thermal correction to Enthalpy 0.265036 Eh
Thermal correction to Gibbs Free Energy 0.192791 Eh
Sum of electronic and zero-point Energies -1523.197746 Eh
Sum of electronic and thermal Energies -1523.177773 Eh
Sum of electronic and thermal Enthalpies -1523.176828 Eh
Sum of electronic and thermal Free Energies -1523.249074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7161 1.3421 -1.8050 7.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9814 -129.6484 -135.4224 0.1915 1.4111 3.2241

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