GENERAL INFO

Title: 000145653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79188
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: -802.946718547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5593 -2.2126 -0.2191 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7395 -90.2241 -96.5812 7.3749 0.1170 1.1125

JOB |

Energies

Energy Value Units
SCF Done: -802.946660370 Eh
Zero-point correction 0.244346 Eh
Thermal correction to Energy 0.259791 Eh
Thermal correction to Enthalpy 0.260735 Eh
Thermal correction to Gibbs Free Energy 0.201034 Eh
Sum of electronic and zero-point Energies -802.702315 Eh
Sum of electronic and thermal Energies -802.686869 Eh
Sum of electronic and thermal Enthalpies -802.685925 Eh
Sum of electronic and thermal Free Energies -802.745626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5460 2.1906 -0.4906 4.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7683 -90.0981 -96.4459 7.1147 -1.0148 -1.3608

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