GENERAL INFO

Title: Int1b-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/283
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 37 H 46 Al 1 Br 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: -1808.14479720 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4920 4.7358 -12.4313 13.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.3436 -320.1780 -352.7890 -3.6036 -15.3506 12.8497

JOB |

Energies

Energy Value Units
SCF Done: -1808.14479720 Eh
Zero-point correction 0.735886 Eh
Thermal correction to Energy 0.782124 Eh
Thermal correction to Enthalpy 0.783068 Eh
Thermal correction to Gibbs Free Energy 0.652819 Eh
Sum of electronic and zero-point Energies -1807.408912 Eh
Sum of electronic and thermal Energies -1807.362673 Eh
Sum of electronic and thermal Enthalpies -1807.361729 Eh
Sum of electronic and thermal Free Energies -1807.491978 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 4.1529 -13.0650 13.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.0478 -319.4097 -357.0044 -4.9663 -19.6102 9.7794

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