GENERAL INFO

Title: 000234635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25FO3
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: -1025.16594704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0625 1.9337 2.0657 3.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6252 -122.7480 -139.8089 -12.0470 -4.7972 -0.4998

JOB |

Energies

Energy Value Units
SCF Done: -1025.16592835 Eh
Zero-point correction 0.399611 Eh
Thermal correction to Energy 0.419313 Eh
Thermal correction to Enthalpy 0.420257 Eh
Thermal correction to Gibbs Free Energy 0.352605 Eh
Sum of electronic and zero-point Energies -1024.766317 Eh
Sum of electronic and thermal Energies -1024.746616 Eh
Sum of electronic and thermal Enthalpies -1024.745672 Eh
Sum of electronic and thermal Free Energies -1024.813323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0604 1.9005 2.0982 3.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5338 -122.8484 -139.8738 -12.2703 -4.9136 -0.1567

Report data Creative Commons License
This HTML file Creative Commons License