GENERAL INFO

Title: Int1b-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/281
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: -1808.14445564 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9841 6.2923 -12.3255 13.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4420 -323.2641 -355.1339 -5.7871 -5.4820 19.1378

JOB |

Energies

Energy Value Units
SCF Done: -1808.14445564 Eh
Zero-point correction 0.736913 Eh
Thermal correction to Energy 0.781695 Eh
Thermal correction to Enthalpy 0.782640 Eh
Thermal correction to Gibbs Free Energy 0.657697 Eh
Sum of electronic and zero-point Energies -1807.407543 Eh
Sum of electronic and thermal Energies -1807.362760 Eh
Sum of electronic and thermal Enthalpies -1807.361816 Eh
Sum of electronic and thermal Free Energies -1807.486758 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1855 5.8085 -12.9607 14.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.4107 -321.3492 -359.4232 -6.0368 -10.1592 17.3961

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