GENERAL INFO

Title: 000037341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1369.90312513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6919 -1.8548 5.5238 6.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1706 -121.0199 -117.3686 12.6735 -9.4829 1.0249

JOB |

Energies

Energy Value Units
SCF Done: -1369.90310977 Eh
Zero-point correction 0.198036 Eh
Thermal correction to Energy 0.215540 Eh
Thermal correction to Enthalpy 0.216485 Eh
Thermal correction to Gibbs Free Energy 0.150041 Eh
Sum of electronic and zero-point Energies -1369.705074 Eh
Sum of electronic and thermal Energies -1369.687569 Eh
Sum of electronic and thermal Enthalpies -1369.686625 Eh
Sum of electronic and thermal Free Energies -1369.753069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8782 5.5947 1.4096 6.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0066 -117.3957 -119.1279 15.5146 -5.9498 2.6514

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