GENERAL INFO

Title: 000282239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191405
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: -360.689113563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5143 2.2075 1.2448 4.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1996 -76.4107 -69.2319 -1.9606 -2.5583 -0.6730

JOB |

Energies

Energy Value Units
SCF Done: -360.689004534 Eh
Zero-point correction 0.184940 Eh
Thermal correction to Energy 0.196942 Eh
Thermal correction to Enthalpy 0.197886 Eh
Thermal correction to Gibbs Free Energy 0.142722 Eh
Sum of electronic and zero-point Energies -360.504064 Eh
Sum of electronic and thermal Energies -360.492063 Eh
Sum of electronic and thermal Enthalpies -360.491119 Eh
Sum of electronic and thermal Free Energies -360.546283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7547 1.8940 1.0418 4.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7160 -76.0412 -69.2620 -6.6535 -4.6032 -0.2912

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