GENERAL INFO

Title: Int2b2-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/509
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: -1998.47016086 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2279 -44.1741 7.5657 45.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.5091 -737.7988 -357.7481 -88.3831 1.8320 52.6972

JOB |

Energies

Energy Value Units
SCF Done: -1998.47016086 Eh
Zero-point correction 0.751578 Eh
Thermal correction to Energy 0.797181 Eh
Thermal correction to Enthalpy 0.798125 Eh
Thermal correction to Gibbs Free Energy 0.673345 Eh
Sum of electronic and zero-point Energies -1997.718583 Eh
Sum of electronic and thermal Energies -1997.672980 Eh
Sum of electronic and thermal Enthalpies -1997.672036 Eh
Sum of electronic and thermal Free Energies -1997.796815 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4515 -42.4260 6.8655 44.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.1458 -700.9870 -355.4503 -98.0626 3.1247 47.2547

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