GENERAL INFO

Title: 000140728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 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: -488.079808831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6651 -0.0204 -0.6546 2.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6081 -59.1858 -69.3347 0.0329 0.4253 -0.2480

JOB |

Energies

Energy Value Units
SCF Done: -488.079809033 Eh
Zero-point correction 0.201467 Eh
Thermal correction to Energy 0.212639 Eh
Thermal correction to Enthalpy 0.213583 Eh
Thermal correction to Gibbs Free Energy 0.162985 Eh
Sum of electronic and zero-point Energies -487.878342 Eh
Sum of electronic and thermal Energies -487.867170 Eh
Sum of electronic and thermal Enthalpies -487.866226 Eh
Sum of electronic and thermal Free Energies -487.916824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6659 0.0188 -0.6513 2.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3760 -59.1828 -69.2964 0.0522 -0.4295 0.1732

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