GENERAL INFO

Title: 000010962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 I 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -169.023362936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4755 -0.8615 0.0224 2.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6686 -47.0532 -47.4935 -0.3075 0.0406 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -169.023353865 Eh
Zero-point correction 0.120514 Eh
Thermal correction to Energy 0.127579 Eh
Thermal correction to Enthalpy 0.128523 Eh
Thermal correction to Gibbs Free Energy 0.087441 Eh
Sum of electronic and zero-point Energies -168.902840 Eh
Sum of electronic and thermal Energies -168.895775 Eh
Sum of electronic and thermal Enthalpies -168.894831 Eh
Sum of electronic and thermal Free Energies -168.935913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5264 0.6974 0.0005 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7168 -46.9056 -47.4932 1.4720 0.0016 0.0023

Report data Creative Commons License
This HTML file Creative Commons License