GENERAL INFO

Title: FCa-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/492
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 48 H 62 Al 1 Cl 1 N 1 O 7
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: -2464.18993927 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5956 -24.0039 4.4170 24.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-405.3376 -543.0500 -404.0858 18.4388 -12.5483 43.4142

JOB |

Energies

Energy Value Units
SCF Done: -2464.18993927 Eh
Zero-point correction 0.992143 Eh
Thermal correction to Energy 1.051710 Eh
Thermal correction to Enthalpy 1.052655 Eh
Thermal correction to Gibbs Free Energy 0.895749 Eh
Sum of electronic and zero-point Energies -2463.197796 Eh
Sum of electronic and thermal Energies -2463.138229 Eh
Sum of electronic and thermal Enthalpies -2463.137285 Eh
Sum of electronic and thermal Free Energies -2463.294190 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9223 -21.7276 5.3826 22.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.9757 -511.1277 -397.1453 16.6055 -11.9508 24.0048

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