GENERAL INFO

Title: 000149875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -905.750004048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3309 2.9602 -0.1567 2.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5517 -114.9441 -124.7252 0.4103 -2.2214 -1.7208

JOB |

Energies

Energy Value Units
SCF Done: -905.749946865 Eh
Zero-point correction 0.261019 Eh
Thermal correction to Energy 0.277075 Eh
Thermal correction to Enthalpy 0.278019 Eh
Thermal correction to Gibbs Free Energy 0.217637 Eh
Sum of electronic and zero-point Energies -905.488928 Eh
Sum of electronic and thermal Energies -905.472872 Eh
Sum of electronic and thermal Enthalpies -905.471928 Eh
Sum of electronic and thermal Free Energies -905.532310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4338 -2.9478 0.1409 2.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5714 -114.4624 -124.7003 -0.3743 2.4004 -1.5752

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