GENERAL INFO

Title: 000102664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -326.025226669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1717 2.5528 0.6091 2.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9946 -80.1431 -73.3073 -4.6015 -1.6202 -0.0567

JOB |

Energies

Energy Value Units
SCF Done: -326.025091607 Eh
Zero-point correction 0.231650 Eh
Thermal correction to Energy 0.243384 Eh
Thermal correction to Enthalpy 0.244329 Eh
Thermal correction to Gibbs Free Energy 0.191409 Eh
Sum of electronic and zero-point Energies -325.793442 Eh
Sum of electronic and thermal Energies -325.781707 Eh
Sum of electronic and thermal Enthalpies -325.780763 Eh
Sum of electronic and thermal Free Energies -325.833683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1429 1.4486 0.4781 2.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8399 -71.1261 -73.2269 0.5537 0.1326 1.4783

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