GENERAL INFO

Title: 000291045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13IO
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: -360.712506127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4107 3.2650 1.0515 3.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4243 -75.3741 -70.8096 3.1453 3.7186 0.5331

JOB |

Energies

Energy Value Units
SCF Done: -360.712407337 Eh
Zero-point correction 0.188149 Eh
Thermal correction to Energy 0.198322 Eh
Thermal correction to Enthalpy 0.199266 Eh
Thermal correction to Gibbs Free Energy 0.150803 Eh
Sum of electronic and zero-point Energies -360.524258 Eh
Sum of electronic and thermal Energies -360.514085 Eh
Sum of electronic and thermal Enthalpies -360.513141 Eh
Sum of electronic and thermal Free Energies -360.561604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4995 -0.1536 -1.2200 3.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7490 -65.3321 -71.0905 -0.6531 -0.2031 -3.6175

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