GENERAL INFO

Title: 000235568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9IO3
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: -775.022946699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3024 -1.0214 -3.3719 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8285 -108.5244 -121.9883 -4.6046 -7.3459 -2.4406

JOB |

Energies

Energy Value Units
SCF Done: -775.022848124 Eh
Zero-point correction 0.190120 Eh
Thermal correction to Energy 0.205899 Eh
Thermal correction to Enthalpy 0.206844 Eh
Thermal correction to Gibbs Free Energy 0.143243 Eh
Sum of electronic and zero-point Energies -774.832728 Eh
Sum of electronic and thermal Energies -774.816949 Eh
Sum of electronic and thermal Enthalpies -774.816004 Eh
Sum of electronic and thermal Free Energies -774.879605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7834 2.1836 -3.1255 4.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3721 -113.3106 -116.5346 6.5773 -14.3471 6.0614

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