GENERAL INFO

Title: 000252746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13FO2
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: -980.903470787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7346 4.1147 2.9139 5.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3160 -132.7059 -122.0089 -19.5390 -0.9148 -5.3086

JOB |

Energies

Energy Value Units
SCF Done: -980.903443231 Eh
Zero-point correction 0.263276 Eh
Thermal correction to Energy 0.280469 Eh
Thermal correction to Enthalpy 0.281413 Eh
Thermal correction to Gibbs Free Energy 0.217426 Eh
Sum of electronic and zero-point Energies -980.640167 Eh
Sum of electronic and thermal Energies -980.622974 Eh
Sum of electronic and thermal Enthalpies -980.622030 Eh
Sum of electronic and thermal Free Energies -980.686017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 -3.2026 -3.9176 5.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6452 -128.8604 -124.8786 18.7180 5.7386 -7.3689

Report data Creative Commons License
This HTML file Creative Commons License