GENERAL INFO

Title: 000154428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -905.745230069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2661 0.7408 -0.0001 0.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0816 -98.9838 -127.9718 1.3067 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -905.745263746 Eh
Zero-point correction 0.260959 Eh
Thermal correction to Energy 0.276002 Eh
Thermal correction to Enthalpy 0.276946 Eh
Thermal correction to Gibbs Free Energy 0.219715 Eh
Sum of electronic and zero-point Energies -905.484305 Eh
Sum of electronic and thermal Energies -905.469262 Eh
Sum of electronic and thermal Enthalpies -905.468318 Eh
Sum of electronic and thermal Free Energies -905.525549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2819 -0.7348 -0.0001 0.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0977 -98.7921 -127.9726 0.8715 -0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License