GENERAL INFO

Title: 000145652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -565.359233476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6871 -1.5397 0.4022 2.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9294 -77.6195 -79.1372 6.9672 -1.0457 -1.2195

JOB |

Energies

Energy Value Units
SCF Done: -565.359224344 Eh
Zero-point correction 0.232864 Eh
Thermal correction to Energy 0.245275 Eh
Thermal correction to Enthalpy 0.246219 Eh
Thermal correction to Gibbs Free Energy 0.194975 Eh
Sum of electronic and zero-point Energies -565.126360 Eh
Sum of electronic and thermal Energies -565.113949 Eh
Sum of electronic and thermal Enthalpies -565.113005 Eh
Sum of electronic and thermal Free Energies -565.164249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6982 1.5371 -0.3634 2.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3910 -77.2765 -79.2741 -7.0945 0.8871 -1.0395

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