GENERAL INFO

Title: 000178898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -1523.45093570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8472 3.0372 -0.4657 4.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7898 -125.2433 -139.2276 5.1397 2.9917 -9.8950

JOB |

Energies

Energy Value Units
SCF Done: -1523.45093630 Eh
Zero-point correction 0.244646 Eh
Thermal correction to Energy 0.265250 Eh
Thermal correction to Enthalpy 0.266194 Eh
Thermal correction to Gibbs Free Energy 0.192361 Eh
Sum of electronic and zero-point Energies -1523.206290 Eh
Sum of electronic and thermal Energies -1523.185686 Eh
Sum of electronic and thermal Enthalpies -1523.184742 Eh
Sum of electronic and thermal Free Energies -1523.258576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3491 3.4677 -0.0631 4.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1293 -121.4417 -142.4126 -2.5000 5.6196 -6.4396

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