GENERAL INFO

Title: 000080981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50310
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: -1369.96509689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0828 -3.3898 3.8411 5.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4678 -122.3459 -121.0327 27.2388 -7.3472 0.5677

JOB |

Energies

Energy Value Units
SCF Done: -1369.96507457 Eh
Zero-point correction 0.199598 Eh
Thermal correction to Energy 0.216951 Eh
Thermal correction to Enthalpy 0.217895 Eh
Thermal correction to Gibbs Free Energy 0.151829 Eh
Sum of electronic and zero-point Energies -1369.765477 Eh
Sum of electronic and thermal Energies -1369.748124 Eh
Sum of electronic and thermal Enthalpies -1369.747179 Eh
Sum of electronic and thermal Free Energies -1369.813245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1039 3.6500 -3.5821 5.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1662 -122.8889 -120.5210 -29.4241 6.3901 -0.1148

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