GENERAL INFO

Title: 000050009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -702.484843670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7222 0.3768 0.0015 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3524 -117.8183 -100.5864 -5.2091 -0.0130 -0.0727

JOB |

Energies

Energy Value Units
SCF Done: -702.484744156 Eh
Zero-point correction 0.244743 Eh
Thermal correction to Energy 0.261372 Eh
Thermal correction to Enthalpy 0.262317 Eh
Thermal correction to Gibbs Free Energy 0.195515 Eh
Sum of electronic and zero-point Energies -702.240001 Eh
Sum of electronic and thermal Energies -702.223372 Eh
Sum of electronic and thermal Enthalpies -702.222428 Eh
Sum of electronic and thermal Free Energies -702.289229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7551 0.1699 0.0005 1.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0471 -116.2473 -100.5859 6.1461 0.0024 0.0095

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