GENERAL INFO

Title: 000039669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 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: -1017.03377570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9409 -2.2207 -0.0227 3.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1182 -112.7256 -113.5347 13.8550 0.1475 -0.0360

JOB |

Energies

Energy Value Units
SCF Done: -1017.03377252 Eh
Zero-point correction 0.251418 Eh
Thermal correction to Energy 0.269385 Eh
Thermal correction to Enthalpy 0.270329 Eh
Thermal correction to Gibbs Free Energy 0.203798 Eh
Sum of electronic and zero-point Energies -1016.782355 Eh
Sum of electronic and thermal Energies -1016.764387 Eh
Sum of electronic and thermal Enthalpies -1016.763443 Eh
Sum of electronic and thermal Free Energies -1016.829975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9593 2.1960 0.0037 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6200 -112.4779 -113.5342 -13.6705 -0.0078 0.0105

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