GENERAL INFO

Title: 000101034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1409.20342173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8883 5.9144 -0.2627 9.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7515 -117.6161 -129.0030 2.0793 0.7475 -3.6073

JOB |

Energies

Energy Value Units
SCF Done: -1409.20343723 Eh
Zero-point correction 0.227869 Eh
Thermal correction to Energy 0.246717 Eh
Thermal correction to Enthalpy 0.247662 Eh
Thermal correction to Gibbs Free Energy 0.176706 Eh
Sum of electronic and zero-point Energies -1408.975568 Eh
Sum of electronic and thermal Energies -1408.956720 Eh
Sum of electronic and thermal Enthalpies -1408.955776 Eh
Sum of electronic and thermal Free Energies -1409.026731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0146 5.7446 0.1994 9.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6600 -115.3725 -129.6094 -0.7372 0.0147 -1.7422

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