GENERAL INFO

Title: 000129008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 I 1 O 3
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: -978.391970110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8044 -1.4295 -0.4248 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2706 -144.1974 -158.7280 2.7645 -5.5658 2.2031

JOB |

Energies

Energy Value Units
SCF Done: -978.391885008 Eh
Zero-point correction 0.456548 Eh
Thermal correction to Energy 0.485857 Eh
Thermal correction to Enthalpy 0.486802 Eh
Thermal correction to Gibbs Free Energy 0.391091 Eh
Sum of electronic and zero-point Energies -977.935337 Eh
Sum of electronic and thermal Energies -977.906028 Eh
Sum of electronic and thermal Enthalpies -977.905083 Eh
Sum of electronic and thermal Free Energies -978.000794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6762 -1.5437 0.7408 3.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5423 -148.7999 -156.4822 -5.8319 -5.1038 -5.7574

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