GENERAL INFO

Title: /Gas_Opt/M06_2X/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17975
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 24 Al 1 Cl 6 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1490.36750013 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0277 -1.1843 0.7172 1.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.7332 -304.9862 -267.9517 -21.8435 9.1424 -11.3150

JOB |

Energies

Energy Value Units
SCF Done: -1490.36750013 Eh
Zero-point correction 0.467439 Eh
Thermal correction to Energy 0.504462 Eh
Thermal correction to Enthalpy 0.505407 Eh
Thermal correction to Gibbs Free Energy 0.395024 Eh
Sum of electronic and zero-point Energies -1489.900061 Eh
Sum of electronic and thermal Energies -1489.863038 Eh
Sum of electronic and thermal Enthalpies -1489.862094 Eh
Sum of electronic and thermal Free Energies -1489.972477 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9794 -0.6321 0.8064 1.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.3313 -294.6403 -266.3412 -17.8141 9.2035 -7.4237

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