GENERAL INFO

Title: 000243151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25FO3
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: -1101.22201952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7395 -0.4356 -4.3224 6.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4970 -127.2864 -147.0931 11.7315 -5.7728 0.2968

JOB |

Energies

Energy Value Units
SCF Done: -1101.22204540 Eh
Zero-point correction 0.406732 Eh
Thermal correction to Energy 0.429083 Eh
Thermal correction to Enthalpy 0.430027 Eh
Thermal correction to Gibbs Free Energy 0.357840 Eh
Sum of electronic and zero-point Energies -1100.815313 Eh
Sum of electronic and thermal Energies -1100.792962 Eh
Sum of electronic and thermal Enthalpies -1100.792018 Eh
Sum of electronic and thermal Free Energies -1100.864205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7570 0.4414 4.3019 6.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7660 -127.8075 -147.5008 -12.8611 6.5695 -0.1238

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