GENERAL INFO

Title: 000263424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23FO2
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: -948.789918590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7734 4.9662 0.9453 5.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1461 -124.6452 -122.8032 11.3291 -1.7798 0.2381

JOB |

Energies

Energy Value Units
SCF Done: -948.789979334 Eh
Zero-point correction 0.371391 Eh
Thermal correction to Energy 0.390261 Eh
Thermal correction to Enthalpy 0.391205 Eh
Thermal correction to Gibbs Free Energy 0.326182 Eh
Sum of electronic and zero-point Energies -948.418589 Eh
Sum of electronic and thermal Energies -948.399719 Eh
Sum of electronic and thermal Enthalpies -948.398775 Eh
Sum of electronic and thermal Free Energies -948.463798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7615 5.0116 -0.6962 5.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3454 -124.6237 -122.8899 -11.7113 -2.3396 -0.3458

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