GENERAL INFO

Title: 000218590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13IN2O3
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: -848.755952610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3626 -1.2802 -3.1457 3.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5302 -121.0763 -126.1635 -2.1671 4.3983 -6.1439

JOB |

Energies

Energy Value Units
SCF Done: -848.755972126 Eh
Zero-point correction 0.239301 Eh
Thermal correction to Energy 0.257635 Eh
Thermal correction to Enthalpy 0.258580 Eh
Thermal correction to Gibbs Free Energy 0.189619 Eh
Sum of electronic and zero-point Energies -848.516671 Eh
Sum of electronic and thermal Energies -848.498337 Eh
Sum of electronic and thermal Enthalpies -848.497393 Eh
Sum of electronic and thermal Free Energies -848.566353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0519 2.1244 2.1600 3.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1043 -125.6657 -121.3327 -3.1362 -6.9095 -6.4196

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