GENERAL INFO

Title: 000003059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 2 O 3
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: -924.467209137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4954 1.5528 0.7275 1.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7419 -83.7262 -102.3437 7.8465 -2.1178 -4.5275

JOB |

Energies

Energy Value Units
SCF Done: -924.467198528 Eh
Zero-point correction 0.178411 Eh
Thermal correction to Energy 0.193563 Eh
Thermal correction to Enthalpy 0.194507 Eh
Thermal correction to Gibbs Free Energy 0.134873 Eh
Sum of electronic and zero-point Energies -924.288787 Eh
Sum of electronic and thermal Energies -924.273636 Eh
Sum of electronic and thermal Enthalpies -924.272691 Eh
Sum of electronic and thermal Free Energies -924.332326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4938 1.1519 -1.2712 1.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1961 -82.6735 -103.2126 -6.7613 1.5513 -2.8329

Report data Creative Commons License
This HTML file Creative Commons License