GENERAL INFO

Title: Int2b3-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/430
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: -3793.34406153 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9647 -35.2017 13.1336 39.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-653.9106 -888.8877 -628.5948 104.9019 -54.9018 128.1321

JOB |

Energies

Energy Value Units
SCF Done: -3793.34406153 Eh
Zero-point correction 1.494061 Eh
Thermal correction to Energy 1.586673 Eh
Thermal correction to Enthalpy 1.587617 Eh
Thermal correction to Gibbs Free Energy 1.362026 Eh
Sum of electronic and zero-point Energies -3791.850000 Eh
Sum of electronic and thermal Energies -3791.757389 Eh
Sum of electronic and thermal Enthalpies -3791.756445 Eh
Sum of electronic and thermal Free Energies -3791.982036 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5577 -35.0472 13.5637 39.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-653.5321 -881.8526 -633.7503 102.0371 -52.8242 128.6465

Report data Creative Commons License
This HTML file Creative Commons License