GENERAL INFO

Title: 000182991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -817.778835636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2390 0.2106 0.1029 6.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8747 -123.4579 -128.8909 1.7371 -0.2526 4.9034

JOB |

Energies

Energy Value Units
SCF Done: -817.778655639 Eh
Zero-point correction 0.286104 Eh
Thermal correction to Energy 0.302573 Eh
Thermal correction to Enthalpy 0.303517 Eh
Thermal correction to Gibbs Free Energy 0.241388 Eh
Sum of electronic and zero-point Energies -817.492551 Eh
Sum of electronic and thermal Energies -817.476083 Eh
Sum of electronic and thermal Enthalpies -817.475138 Eh
Sum of electronic and thermal Free Energies -817.537268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2412 0.1736 0.0354 6.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6112 -120.8866 -131.4811 -1.8194 -0.8686 -1.7660

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