GENERAL INFO

Title: 000282273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12ClNO4
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: -1659.69312093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6687 7.9709 -0.5715 8.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0656 -158.8189 -169.3129 15.6011 -1.6262 -1.6493

JOB |

Energies

Energy Value Units
SCF Done: -1659.69314053 Eh
Zero-point correction 0.283272 Eh
Thermal correction to Energy 0.304994 Eh
Thermal correction to Enthalpy 0.305938 Eh
Thermal correction to Gibbs Free Energy 0.232152 Eh
Sum of electronic and zero-point Energies -1659.409869 Eh
Sum of electronic and thermal Energies -1659.388147 Eh
Sum of electronic and thermal Enthalpies -1659.387202 Eh
Sum of electronic and thermal Free Energies -1659.460988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8913 7.9415 -0.0015 8.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9296 -156.6696 -169.5123 -13.6913 -0.0391 -0.0308

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