GENERAL INFO

Title: 000094586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 3 O 4
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: -1255.75566169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9360 1.7625 0.1164 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2837 -132.2924 -131.6803 25.1865 12.3100 -4.2988

JOB |

Energies

Energy Value Units
SCF Done: -1255.75564225 Eh
Zero-point correction 0.284249 Eh
Thermal correction to Energy 0.306407 Eh
Thermal correction to Enthalpy 0.307351 Eh
Thermal correction to Gibbs Free Energy 0.228695 Eh
Sum of electronic and zero-point Energies -1255.471393 Eh
Sum of electronic and thermal Energies -1255.449235 Eh
Sum of electronic and thermal Enthalpies -1255.448291 Eh
Sum of electronic and thermal Free Energies -1255.526947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9311 1.7790 0.0886 5.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2984 -131.7328 -133.0022 23.8528 14.2840 -5.0489

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