GENERAL INFO

Title: 000228347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24I2NO3P
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: -1229.29969416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 0.0392 -1.2224 1.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6857 -174.1709 -167.5283 0.3948 -14.4728 -2.1297

JOB |

Energies

Energy Value Units
SCF Done: -1229.29968191 Eh
Zero-point correction 0.369000 Eh
Thermal correction to Energy 0.395985 Eh
Thermal correction to Enthalpy 0.396929 Eh
Thermal correction to Gibbs Free Energy 0.303313 Eh
Sum of electronic and zero-point Energies -1228.930682 Eh
Sum of electronic and thermal Energies -1228.903697 Eh
Sum of electronic and thermal Enthalpies -1228.902753 Eh
Sum of electronic and thermal Free Energies -1228.996369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 -0.0646 1.2013 1.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5973 -174.1381 -166.1985 -0.9072 15.4729 -2.0174

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