GENERAL INFO

Title: 000140949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 3
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: -802.946826431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5366 -0.2514 0.0332 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7923 -96.7894 -89.8027 2.3659 -0.0196 0.9183

JOB |

Energies

Energy Value Units
SCF Done: -802.946915899 Eh
Zero-point correction 0.244783 Eh
Thermal correction to Energy 0.260982 Eh
Thermal correction to Enthalpy 0.261926 Eh
Thermal correction to Gibbs Free Energy 0.199601 Eh
Sum of electronic and zero-point Energies -802.702133 Eh
Sum of electronic and thermal Energies -802.685934 Eh
Sum of electronic and thermal Enthalpies -802.684990 Eh
Sum of electronic and thermal Free Energies -802.747314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5365 -0.1465 -0.2067 4.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7002 -91.7853 -94.7776 -1.3683 -1.6031 -3.2710

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