GENERAL INFO

Title: 000282624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl2NO3
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: -1815.56618550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1616 -0.4806 2.3443 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9452 -125.9104 -149.7462 -1.5083 3.1926 2.7698

JOB |

Energies

Energy Value Units
SCF Done: -1815.56614856 Eh
Zero-point correction 0.233340 Eh
Thermal correction to Energy 0.251581 Eh
Thermal correction to Enthalpy 0.252525 Eh
Thermal correction to Gibbs Free Energy 0.184125 Eh
Sum of electronic and zero-point Energies -1815.332808 Eh
Sum of electronic and thermal Energies -1815.314568 Eh
Sum of electronic and thermal Enthalpies -1815.313624 Eh
Sum of electronic and thermal Free Energies -1815.382024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6372 1.6250 2.4757 3.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1299 -128.9917 -149.5752 -1.9287 1.1818 -7.4393

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