GENERAL INFO

Title: RCa-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/261
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: -1998.47459295 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4509 -36.1421 19.7562 41.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.0869 -601.7964 -446.9061 -47.4429 -13.4964 118.9550

JOB |

Energies

Energy Value Units
SCF Done: -1998.47459295 Eh
Zero-point correction 0.753347 Eh
Thermal correction to Energy 0.799668 Eh
Thermal correction to Enthalpy 0.800612 Eh
Thermal correction to Gibbs Free Energy 0.671310 Eh
Sum of electronic and zero-point Energies -1997.721246 Eh
Sum of electronic and thermal Energies -1997.674925 Eh
Sum of electronic and thermal Enthalpies -1997.673981 Eh
Sum of electronic and thermal Free Energies -1997.803283 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5164 -36.6923 19.3337 41.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3040 -611.4918 -444.3271 -48.1452 -13.5507 117.1535

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