GENERAL INFO

Title: 000178795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -1524.62775393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6382 -2.9836 0.5622 4.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7125 -132.7829 -145.7997 11.3740 -4.4594 7.9149

JOB |

Energies

Energy Value Units
SCF Done: -1524.62776783 Eh
Zero-point correction 0.266013 Eh
Thermal correction to Energy 0.287085 Eh
Thermal correction to Enthalpy 0.288029 Eh
Thermal correction to Gibbs Free Energy 0.212307 Eh
Sum of electronic and zero-point Energies -1524.361755 Eh
Sum of electronic and thermal Energies -1524.340683 Eh
Sum of electronic and thermal Enthalpies -1524.339739 Eh
Sum of electronic and thermal Free Energies -1524.415461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5972 -2.6317 -1.5833 4.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3705 -129.0493 -151.0948 -7.0864 -9.7415 -0.4153

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