GENERAL INFO

Title: 000175747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 F 5 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: -1303.93468279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8242 0.1633 -0.0016 7.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9858 -142.3039 -130.3278 -0.0665 -0.0023 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1303.93468700 Eh
Zero-point correction 0.276230 Eh
Thermal correction to Energy 0.296399 Eh
Thermal correction to Enthalpy 0.297343 Eh
Thermal correction to Gibbs Free Energy 0.228936 Eh
Sum of electronic and zero-point Energies -1303.658457 Eh
Sum of electronic and thermal Energies -1303.638288 Eh
Sum of electronic and thermal Enthalpies -1303.637344 Eh
Sum of electronic and thermal Free Energies -1303.705751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8249 -0.1297 0.0000 7.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8906 -142.3010 -130.3277 0.1050 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License