GENERAL INFO

Title: 000184384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 1 O 2
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: -945.240534082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4728 -1.7724 -0.9689 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3735 -121.6765 -114.2599 -2.8974 -0.4011 -1.4389

JOB |

Energies

Energy Value Units
SCF Done: -945.240502413 Eh
Zero-point correction 0.303402 Eh
Thermal correction to Energy 0.321386 Eh
Thermal correction to Enthalpy 0.322330 Eh
Thermal correction to Gibbs Free Energy 0.255539 Eh
Sum of electronic and zero-point Energies -944.937101 Eh
Sum of electronic and thermal Energies -944.919117 Eh
Sum of electronic and thermal Enthalpies -944.918173 Eh
Sum of electronic and thermal Free Energies -944.984963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 1.0723 1.7476 2.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0324 -114.4509 -122.6465 -0.4814 -1.7807 -2.1410

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