GENERAL INFO

Title: 000184918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 F 1 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: -1291.44407626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6312 -1.3318 -2.6377 3.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3780 -139.2318 -166.8814 -6.4132 -7.8350 -8.1619

JOB |

Energies

Energy Value Units
SCF Done: -1291.44404706 Eh
Zero-point correction 0.432613 Eh
Thermal correction to Energy 0.459595 Eh
Thermal correction to Enthalpy 0.460540 Eh
Thermal correction to Gibbs Free Energy 0.371579 Eh
Sum of electronic and zero-point Energies -1291.011434 Eh
Sum of electronic and thermal Energies -1290.984452 Eh
Sum of electronic and thermal Enthalpies -1290.983507 Eh
Sum of electronic and thermal Free Energies -1291.072468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1706 -0.6914 2.6987 3.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0387 -183.0485 -166.8016 -4.1646 6.2052 8.6367

Report data Creative Commons License
This HTML file Creative Commons License