GENERAL INFO

Title: 000077461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 I 1
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: -439.000483811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6590 -0.0007 0.0101 2.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0656 -79.3949 -91.0424 -0.0027 0.0651 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -439.000472213 Eh
Zero-point correction 0.224195 Eh
Thermal correction to Energy 0.237247 Eh
Thermal correction to Enthalpy 0.238191 Eh
Thermal correction to Gibbs Free Energy 0.183352 Eh
Sum of electronic and zero-point Energies -438.776277 Eh
Sum of electronic and thermal Energies -438.763225 Eh
Sum of electronic and thermal Enthalpies -438.762281 Eh
Sum of electronic and thermal Free Energies -438.817120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6588 -0.0001 0.0384 2.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9296 -79.3949 -91.0406 0.0002 -0.1224 -0.0001

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