GENERAL INFO

Title: 000072775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 1 N 2 O 6
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: -1557.25630350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -10.8521 0.0000 10.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8293 -144.1594 -136.9964 0.0001 0.0013 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1557.25630350 Eh
Zero-point correction 0.193657 Eh
Thermal correction to Energy 0.212657 Eh
Thermal correction to Enthalpy 0.213601 Eh
Thermal correction to Gibbs Free Energy 0.145600 Eh
Sum of electronic and zero-point Energies -1557.062647 Eh
Sum of electronic and thermal Energies -1557.043647 Eh
Sum of electronic and thermal Enthalpies -1557.042702 Eh
Sum of electronic and thermal Free Energies -1557.110704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -10.8521 0.0000 10.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8293 -148.9272 -136.9964 0.0000 0.0013 -0.0014

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