GENERAL INFO

Title: 000184393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112710
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: -945.235946747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9303 -1.0204 -0.4938 2.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0406 -119.7179 -122.4722 2.0602 -4.0538 -2.0295

JOB |

Energies

Energy Value Units
SCF Done: -945.235869011 Eh
Zero-point correction 0.302903 Eh
Thermal correction to Energy 0.320899 Eh
Thermal correction to Enthalpy 0.321843 Eh
Thermal correction to Gibbs Free Energy 0.254935 Eh
Sum of electronic and zero-point Energies -944.932966 Eh
Sum of electronic and thermal Energies -944.914970 Eh
Sum of electronic and thermal Enthalpies -944.914026 Eh
Sum of electronic and thermal Free Energies -944.980934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8346 -1.2826 -0.0056 2.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6255 -122.6666 -118.1683 -1.0712 -3.8106 -1.3332

Report data Creative Commons License
This HTML file Creative Commons License