GENERAL INFO

Title: 000080983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50306
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: -1369.97318889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5209 -4.5121 0.1402 7.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7598 -113.0622 -126.1412 23.2782 1.0777 1.8299

JOB |

Energies

Energy Value Units
SCF Done: -1369.97313232 Eh
Zero-point correction 0.199611 Eh
Thermal correction to Energy 0.216519 Eh
Thermal correction to Enthalpy 0.217463 Eh
Thermal correction to Gibbs Free Energy 0.152205 Eh
Sum of electronic and zero-point Energies -1369.773521 Eh
Sum of electronic and thermal Energies -1369.756613 Eh
Sum of electronic and thermal Enthalpies -1369.755669 Eh
Sum of electronic and thermal Free Energies -1369.820927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7650 4.1969 -0.0990 7.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0030 -111.2409 -126.0745 -22.4269 -0.9188 2.3722

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