GENERAL INFO

Title: 000277232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13FO2
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: -866.680254285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6347 1.2362 0.0744 5.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9269 -109.3431 -115.3549 -6.4457 -0.8004 0.9248

JOB |

Energies

Energy Value Units
SCF Done: -866.680257928 Eh
Zero-point correction 0.243688 Eh
Thermal correction to Energy 0.260573 Eh
Thermal correction to Enthalpy 0.261518 Eh
Thermal correction to Gibbs Free Energy 0.196112 Eh
Sum of electronic and zero-point Energies -866.436570 Eh
Sum of electronic and thermal Energies -866.419685 Eh
Sum of electronic and thermal Enthalpies -866.418740 Eh
Sum of electronic and thermal Free Energies -866.484146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6307 -1.2556 0.0175 5.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4485 -109.2877 -115.4797 -6.5543 -0.4480 -0.2129

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