GENERAL INFO

Title: 000184380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -868.903557135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5888 -6.2755 -0.0277 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2222 -119.5921 -117.8098 0.2133 -0.3356 -0.1030

JOB |

Energies

Energy Value Units
SCF Done: -868.903562471 Eh
Zero-point correction 0.278003 Eh
Thermal correction to Energy 0.293607 Eh
Thermal correction to Enthalpy 0.294551 Eh
Thermal correction to Gibbs Free Energy 0.235254 Eh
Sum of electronic and zero-point Energies -868.625560 Eh
Sum of electronic and thermal Energies -868.609956 Eh
Sum of electronic and thermal Enthalpies -868.609011 Eh
Sum of electronic and thermal Free Energies -868.668309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6600 -6.2682 0.0513 6.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3780 -119.8762 -117.8118 0.7537 -0.3300 0.1314

Report data Creative Commons License
This HTML file Creative Commons License