GENERAL INFO

Title: 000067385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -974.836632108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9589 -0.0732 2.4153 3.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9565 -143.4243 -150.3966 13.3916 -7.1923 4.0967

JOB |

Energies

Energy Value Units
SCF Done: -974.836555750 Eh
Zero-point correction 0.400414 Eh
Thermal correction to Energy 0.422713 Eh
Thermal correction to Enthalpy 0.423657 Eh
Thermal correction to Gibbs Free Energy 0.347713 Eh
Sum of electronic and zero-point Energies -974.436142 Eh
Sum of electronic and thermal Energies -974.413843 Eh
Sum of electronic and thermal Enthalpies -974.412899 Eh
Sum of electronic and thermal Free Energies -974.488842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1391 -0.0741 2.2567 3.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4519 -140.1483 -148.2009 4.7496 0.9944 -2.7052

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