GENERAL INFO

Title: 000297648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13FO3
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: -1132.16024474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7104 -1.2690 -0.7196 4.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8996 -141.5740 -131.3687 18.8221 -11.2363 1.3402

JOB |

Energies

Energy Value Units
SCF Done: -1132.16029267 Eh
Zero-point correction 0.282926 Eh
Thermal correction to Energy 0.300439 Eh
Thermal correction to Enthalpy 0.301383 Eh
Thermal correction to Gibbs Free Energy 0.237783 Eh
Sum of electronic and zero-point Energies -1131.877366 Eh
Sum of electronic and thermal Energies -1131.859854 Eh
Sum of electronic and thermal Enthalpies -1131.858910 Eh
Sum of electronic and thermal Free Energies -1131.922510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6901 -0.4714 1.4503 4.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8677 -132.0746 -140.6205 -14.8991 -15.7690 -3.4696

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