GENERAL INFO

Title: /Gas_Opt/M06_2X/FC FC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17977
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 N 1 O 6
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: -1678.96329308 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6680 -2.9018 4.6798 7.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1624 -328.5948 -281.0716 -42.6069 -3.5828 13.3852

JOB |

Energies

Energy Value Units
SCF Done: -1678.96329309 Eh
Zero-point correction 0.484292 Eh
Thermal correction to Energy 0.522597 Eh
Thermal correction to Enthalpy 0.523541 Eh
Thermal correction to Gibbs Free Energy 0.410497 Eh
Sum of electronic and zero-point Energies -1678.479001 Eh
Sum of electronic and thermal Energies -1678.440696 Eh
Sum of electronic and thermal Enthalpies -1678.439752 Eh
Sum of electronic and thermal Free Energies -1678.552796 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0059 -1.9734 4.3139 6.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.1598 -315.8503 -280.0389 -46.1294 -3.0364 14.6880

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