GENERAL INFO

Title: 000067546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 25 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: -2961.91009218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6274 1.3150 -0.9950 2.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2370 -226.8451 -230.4932 -9.5275 7.4524 -3.2252

JOB |

Energies

Energy Value Units
SCF Done: -2961.91010580 Eh
Zero-point correction 0.131986 Eh
Thermal correction to Energy 0.170547 Eh
Thermal correction to Enthalpy 0.171491 Eh
Thermal correction to Gibbs Free Energy 0.057803 Eh
Sum of electronic and zero-point Energies -2961.778120 Eh
Sum of electronic and thermal Energies -2961.739559 Eh
Sum of electronic and thermal Enthalpies -2961.738615 Eh
Sum of electronic and thermal Free Energies -2961.852303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7680 1.4366 -0.4206 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4403 -227.8387 -232.2619 -8.6976 2.9035 -0.5496

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