GENERAL INFO

Title: Int3b-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/469
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 75 H 92 Al 2 Cl 1 N 2 O 10
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: -3793.34142444 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6954 -26.2513 15.9314 30.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-598.7325 -742.7936 -700.6129 -1.4119 -17.3982 104.0212

JOB |

Energies

Energy Value Units
SCF Done: -3793.34142444 Eh
Zero-point correction 1.494343 Eh
Thermal correction to Energy 1.586457 Eh
Thermal correction to Enthalpy 1.587401 Eh
Thermal correction to Gibbs Free Energy 1.362721 Eh
Sum of electronic and zero-point Energies -3791.847082 Eh
Sum of electronic and thermal Energies -3791.754967 Eh
Sum of electronic and thermal Enthalpies -3791.754023 Eh
Sum of electronic and thermal Free Energies -3791.978704 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0726 -26.0059 16.1188 30.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-601.2639 -740.6687 -702.8090 -1.1142 -22.0604 101.5864

Report data Creative Commons License
This HTML file Creative Commons License