GENERAL INFO

Title: 000021189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 I 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -263.900783503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5088 -0.3423 0.0053 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3363 -50.9449 -51.8736 0.6436 -0.0277 -0.0306

JOB |

Energies

Energy Value Units
SCF Done: -263.900709977 Eh
Zero-point correction 0.178619 Eh
Thermal correction to Energy 0.188189 Eh
Thermal correction to Enthalpy 0.189133 Eh
Thermal correction to Gibbs Free Energy 0.142348 Eh
Sum of electronic and zero-point Energies -263.722091 Eh
Sum of electronic and thermal Energies -263.712521 Eh
Sum of electronic and thermal Enthalpies -263.711577 Eh
Sum of electronic and thermal Free Energies -263.758362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7237 -0.1151 -0.0018 11.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9260 -50.9957 -51.8747 0.2139 0.0020 0.0036

Report data Creative Commons License
This HTML file Creative Commons License