GENERAL INFO

Title: RCb-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/278
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 38 H 46 Al 1 Cl 1 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1998.47568106 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1025 -35.4189 22.1050 42.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.6080 -603.9692 -466.9382 -86.4984 34.9334 123.6201

JOB |

Energies

Energy Value Units
SCF Done: -1998.47568106 Eh
Zero-point correction 0.753124 Eh
Thermal correction to Energy 0.799601 Eh
Thermal correction to Enthalpy 0.800545 Eh
Thermal correction to Gibbs Free Energy 0.671810 Eh
Sum of electronic and zero-point Energies -1997.722557 Eh
Sum of electronic and thermal Energies -1997.676081 Eh
Sum of electronic and thermal Enthalpies -1997.675136 Eh
Sum of electronic and thermal Free Energies -1997.803871 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0487 -35.7421 21.7674 43.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.7764 -609.6864 -464.9570 -86.4816 34.3337 121.7419

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