GENERAL INFO

Title: 000253326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21FO4
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: -1135.93067054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0426 3.2011 5.4702 6.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3269 -134.6164 -142.2667 -11.9148 -0.3393 3.8405

JOB |

Energies

Energy Value Units
SCF Done: -1135.93068515 Eh
Zero-point correction 0.360642 Eh
Thermal correction to Energy 0.382072 Eh
Thermal correction to Enthalpy 0.383016 Eh
Thermal correction to Gibbs Free Energy 0.311847 Eh
Sum of electronic and zero-point Energies -1135.570043 Eh
Sum of electronic and thermal Energies -1135.548613 Eh
Sum of electronic and thermal Enthalpies -1135.547669 Eh
Sum of electronic and thermal Free Energies -1135.618838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0311 -3.1767 5.4888 6.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4503 -134.8498 -142.4620 -12.1319 -0.4243 -3.8241

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