GENERAL INFO

Title: 000299460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17FO3
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: -1134.54322673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2644 -2.0247 -1.7100 3.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3237 -141.0220 -131.7687 -6.0089 -7.7255 -8.8881

JOB |

Energies

Energy Value Units
SCF Done: -1134.54315661 Eh
Zero-point correction 0.320056 Eh
Thermal correction to Energy 0.343230 Eh
Thermal correction to Enthalpy 0.344175 Eh
Thermal correction to Gibbs Free Energy 0.264624 Eh
Sum of electronic and zero-point Energies -1134.223100 Eh
Sum of electronic and thermal Energies -1134.199926 Eh
Sum of electronic and thermal Enthalpies -1134.198982 Eh
Sum of electronic and thermal Free Energies -1134.278533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1404 -0.6513 2.6729 3.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7308 -127.8119 -144.9236 -5.4554 9.0748 3.6915

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