GENERAL INFO

Title: 000253327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21FO2
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: -947.605209260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 1.9085 1.1424 2.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8492 -131.4909 -123.9050 14.6608 -7.2729 -7.1303

JOB |

Energies

Energy Value Units
SCF Done: -947.605221768 Eh
Zero-point correction 0.343577 Eh
Thermal correction to Energy 0.364693 Eh
Thermal correction to Enthalpy 0.365638 Eh
Thermal correction to Gibbs Free Energy 0.293689 Eh
Sum of electronic and zero-point Energies -947.261645 Eh
Sum of electronic and thermal Energies -947.240528 Eh
Sum of electronic and thermal Enthalpies -947.239584 Eh
Sum of electronic and thermal Free Energies -947.311533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3292 1.9376 -1.0805 2.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0369 -132.6374 -123.5532 -13.3105 -7.7982 6.5073

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