GENERAL INFO

Title: 000228601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31FO3
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: -1180.93496004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3696 0.7064 1.0252 4.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9320 -149.6807 -155.8997 1.1007 22.5505 4.6659

JOB |

Energies

Energy Value Units
SCF Done: -1180.93500960 Eh
Zero-point correction 0.485350 Eh
Thermal correction to Energy 0.511118 Eh
Thermal correction to Enthalpy 0.512062 Eh
Thermal correction to Gibbs Free Energy 0.432398 Eh
Sum of electronic and zero-point Energies -1180.449660 Eh
Sum of electronic and thermal Energies -1180.423892 Eh
Sum of electronic and thermal Enthalpies -1180.422948 Eh
Sum of electronic and thermal Free Energies -1180.502611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3726 0.6982 1.0177 4.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0896 -149.4301 -156.1655 1.0006 22.6521 4.7200

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