GENERAL INFO

Title: Int1b-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/305
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 37 H 46 Al 1 Cl 1 N 1 O 4
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: -1809.93100497 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7388 5.9769 -12.5558 13.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6624 -319.3365 -353.2920 -6.2883 -7.4544 17.7307

JOB |

Energies

Energy Value Units
SCF Done: -1809.93100497 Eh
Zero-point correction 0.737473 Eh
Thermal correction to Energy 0.781059 Eh
Thermal correction to Enthalpy 0.782003 Eh
Thermal correction to Gibbs Free Energy 0.661759 Eh
Sum of electronic and zero-point Energies -1809.193532 Eh
Sum of electronic and thermal Energies -1809.149946 Eh
Sum of electronic and thermal Enthalpies -1809.149002 Eh
Sum of electronic and thermal Free Energies -1809.269246 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6826 6.0131 -12.6225 13.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.4795 -319.0040 -353.8107 -6.2186 -7.3788 17.7351

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