GENERAL INFO

Title: cp2-me2incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6Cl2In
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1116.22400539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8754 -0.0003 0.0010 10.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7675 -59.1718 -60.6273 0.0008 -0.0036 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -1116.22400539 Eh
Zero-point correction 0.093691 Eh
Thermal correction to Energy 0.105661 Eh
Thermal correction to Enthalpy 0.106605 Eh
Thermal correction to Gibbs Free Energy 0.047591 Eh
Sum of electronic and zero-point Energies -1116.130314 Eh
Sum of electronic and thermal Energies -1116.118344 Eh
Sum of electronic and thermal Enthalpies -1116.117400 Eh
Sum of electronic and thermal Free Energies -1116.176414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8754 -0.0003 0.0010 10.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7675 -59.1718 -60.6273 0.0008 -0.0036 -0.0208

Report data Creative Commons License
This HTML file Creative Commons License