GENERAL INFO

Title: 000044095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 1 O 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: -678.503467533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6404 0.2709 -1.2440 3.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6502 -89.7518 -82.0261 -0.2209 0.5432 -2.3423

JOB |

Energies

Energy Value Units
SCF Done: -678.503504768 Eh
Zero-point correction 0.244030 Eh
Thermal correction to Energy 0.258247 Eh
Thermal correction to Enthalpy 0.259191 Eh
Thermal correction to Gibbs Free Energy 0.201072 Eh
Sum of electronic and zero-point Energies -678.259475 Eh
Sum of electronic and thermal Energies -678.245258 Eh
Sum of electronic and thermal Enthalpies -678.244314 Eh
Sum of electronic and thermal Free Energies -678.302433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6476 0.0214 -1.2518 3.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3103 -90.3939 -81.3040 -0.0332 0.6602 -0.3040

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