GENERAL INFO

Title: 000269393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11I
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: -626.855001114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3790 0.4740 -0.0004 1.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8598 -107.5630 -111.7255 -0.0139 -0.0059 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -626.855021771 Eh
Zero-point correction 0.212126 Eh
Thermal correction to Energy 0.225199 Eh
Thermal correction to Enthalpy 0.226143 Eh
Thermal correction to Gibbs Free Energy 0.169783 Eh
Sum of electronic and zero-point Energies -626.642895 Eh
Sum of electronic and thermal Energies -626.629823 Eh
Sum of electronic and thermal Enthalpies -626.628879 Eh
Sum of electronic and thermal Free Energies -626.685238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3979 -0.4148 0.0004 1.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5644 -107.5267 -111.7254 -1.1928 0.0065 0.0143

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