GENERAL INFO

Title: 000176575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1562.70854811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1734 -1.5530 -0.2319 4.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2312 -140.4788 -145.1871 -7.2590 3.0220 -10.7334

JOB |

Energies

Energy Value Units
SCF Done: -1562.70855928 Eh
Zero-point correction 0.271658 Eh
Thermal correction to Energy 0.294117 Eh
Thermal correction to Enthalpy 0.295061 Eh
Thermal correction to Gibbs Free Energy 0.216843 Eh
Sum of electronic and zero-point Energies -1562.436901 Eh
Sum of electronic and thermal Energies -1562.414443 Eh
Sum of electronic and thermal Enthalpies -1562.413498 Eh
Sum of electronic and thermal Free Energies -1562.491716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1279 3.8930 0.4437 4.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2987 -137.2021 -149.0989 -10.1328 5.0254 -7.5155

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