GENERAL INFO

Title: 000253324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23FO4
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: -1175.16657632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3294 1.6816 1.4977 9.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5301 -143.6234 -149.0498 -11.9036 1.7722 4.6159

JOB |

Energies

Energy Value Units
SCF Done: -1175.16657028 Eh
Zero-point correction 0.386693 Eh
Thermal correction to Energy 0.410958 Eh
Thermal correction to Enthalpy 0.411902 Eh
Thermal correction to Gibbs Free Energy 0.332015 Eh
Sum of electronic and zero-point Energies -1174.779878 Eh
Sum of electronic and thermal Energies -1174.755612 Eh
Sum of electronic and thermal Enthalpies -1174.754668 Eh
Sum of electronic and thermal Free Energies -1174.834555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3372 -1.6948 1.4333 9.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8516 -143.3100 -149.4074 -11.9002 -2.3382 -4.4321

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