GENERAL INFO

Title: 000004023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Cl 2 N 1 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: -1966.82017850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7549 -2.6227 0.6934 2.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8726 -135.7486 -156.0012 -14.5227 1.8032 -7.5448

JOB |

Energies

Energy Value Units
SCF Done: -1966.82016171 Eh
Zero-point correction 0.247250 Eh
Thermal correction to Energy 0.269280 Eh
Thermal correction to Enthalpy 0.270225 Eh
Thermal correction to Gibbs Free Energy 0.193752 Eh
Sum of electronic and zero-point Energies -1966.572912 Eh
Sum of electronic and thermal Energies -1966.550881 Eh
Sum of electronic and thermal Enthalpies -1966.549937 Eh
Sum of electronic and thermal Free Energies -1966.626409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6446 2.7397 -0.0754 2.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3887 -131.2638 -158.3803 12.9418 1.6270 -2.3101

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