GENERAL INFO

Title: Int4b-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/541
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 62 Al 1 Cl 1 N 1 O 9
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: -2652.71858804 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3375 -46.8363 6.7135 49.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-468.4899 -895.4341 -419.2262 -129.0764 20.2553 60.4947

JOB |

Energies

Energy Value Units
SCF Done: -2652.71858804 Eh
Zero-point correction 1.006935 Eh
Thermal correction to Energy 1.067241 Eh
Thermal correction to Enthalpy 1.068185 Eh
Thermal correction to Gibbs Free Energy 0.914226 Eh
Sum of electronic and zero-point Energies -2651.711653 Eh
Sum of electronic and thermal Energies -2651.651347 Eh
Sum of electronic and thermal Enthalpies -2651.650403 Eh
Sum of electronic and thermal Free Energies -2651.804362 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6983 -46.5699 6.9170 49.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.4414 -891.3746 -420.1895 -134.1545 20.2186 62.3328

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