GENERAL INFO

Title: 000029507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -561.532557285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6508 1.0214 -0.0500 2.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2012 -113.6316 -111.4005 -7.1898 0.4205 0.1010

JOB |

Energies

Energy Value Units
SCF Done: -561.532594275 Eh
Zero-point correction 0.399727 Eh
Thermal correction to Energy 0.420645 Eh
Thermal correction to Enthalpy 0.421589 Eh
Thermal correction to Gibbs Free Energy 0.344962 Eh
Sum of electronic and zero-point Energies -561.132867 Eh
Sum of electronic and thermal Energies -561.111950 Eh
Sum of electronic and thermal Enthalpies -561.111005 Eh
Sum of electronic and thermal Free Energies -561.187632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6781 0.9487 -0.0032 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9682 -113.0739 -111.3957 -3.3832 0.0086 -0.0055

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