GENERAL INFO

Title: 000041506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 F 2 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: -1197.94458041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5463 1.2233 -1.0534 3.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1680 -142.6314 -144.2835 4.2585 0.8079 0.9527

JOB |

Energies

Energy Value Units
SCF Done: -1197.94455180 Eh
Zero-point correction 0.350094 Eh
Thermal correction to Energy 0.373435 Eh
Thermal correction to Enthalpy 0.374379 Eh
Thermal correction to Gibbs Free Energy 0.294584 Eh
Sum of electronic and zero-point Energies -1197.594458 Eh
Sum of electronic and thermal Energies -1197.571117 Eh
Sum of electronic and thermal Enthalpies -1197.570173 Eh
Sum of electronic and thermal Free Energies -1197.649967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3633 1.6196 -0.9358 3.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1397 -143.2598 -143.7724 2.5747 1.9673 0.8766

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