GENERAL INFO

Title: 000150244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -942.820499121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1015 1.3808 -0.3722 1.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8181 -112.2508 -129.0271 -3.1125 3.2623 7.3828

JOB |

Energies

Energy Value Units
SCF Done: -942.820471980 Eh
Zero-point correction 0.258302 Eh
Thermal correction to Energy 0.274947 Eh
Thermal correction to Enthalpy 0.275892 Eh
Thermal correction to Gibbs Free Energy 0.214515 Eh
Sum of electronic and zero-point Energies -942.562170 Eh
Sum of electronic and thermal Energies -942.545525 Eh
Sum of electronic and thermal Enthalpies -942.544580 Eh
Sum of electronic and thermal Free Energies -942.605957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0731 -1.3989 0.3870 1.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4221 -112.2782 -129.1836 2.6871 -3.0919 7.2877

Report data Creative Commons License
This HTML file Creative Commons License